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[ CAS No. 3507-42-4 ]

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3d Animation Molecule Structure of 3507-42-4
Chemical Structure| 3507-42-4
Chemical Structure| 3507-42-4
Structure of 3507-42-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3507-42-4 ]

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Product Details of [ 3507-42-4 ]

CAS No. :3507-42-4 MDL No. :
Formula : C8H6ClNS2 Boiling Point : -
Linear Structure Formula :- InChI Key :AQWCMNMOJABEAY-UHFFFAOYSA-N
M.W :215.72 Pubchem ID :69856564
Synonyms :

Calculated chemistry of [ 3507-42-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.35
TPSA : 66.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 3.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0193 mg/ml ; 0.0000896 mol/l
Class : Moderately soluble
Log S (Ali) : -4.87
Solubility : 0.00292 mg/ml ; 0.0000135 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0175 mg/ml ; 0.0000811 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.37

Safety of [ 3507-42-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3507-42-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3507-42-4 ]

[ 3507-42-4 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 3507-42-4 ]
  • [ 21261-85-8 ]
YieldReaction ConditionsOperation in experiment
With iodine at 220℃;
  • 2
  • [ 51618-29-2 ]
  • [ 77-78-1 ]
  • [ 3507-42-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
  • 3
  • [ 3507-42-4 ]
  • [ 80-48-8 ]
  • [ 20065-04-7 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate
  • 5
  • [ 77-78-1 ]
  • [ 51618-29-2 ]
  • [ 3507-42-4 ]
YieldReaction ConditionsOperation in experiment
Rk. mit Methyltosylat/N2H4*H2O zum Hydrazon (7) (entspr. 6-Cl-HMBT);
Rk. mit Perbenzoesaeure: k;
YieldReaction ConditionsOperation in experiment
Chlorbenzothiazol, Methylmercaptan;
  • 9
  • [ 3507-42-4 ]
  • [ 654069-84-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Trichloroethylene / 0.5 h / Reflux 2: N-ethyl-N,N-diisopropylamine / ethanol / 20 °C
  • 10
  • [ 3507-42-4 ]
  • [ 1352170-97-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Trichloroethylene / 0.5 h / Reflux 2: N-ethyl-N,N-diisopropylamine / ethanol / 20 °C
  • 12
  • [ 554-00-7 ]
  • [ 3507-42-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 0.03 h / Microwave irradiation 2: N-ethyl-N,N-diisopropylamine / acetone / 20 °C / Sonication
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 4 h / 130 - 140 °C 2: triethylamine / ethanol / 1 h / 90 °C
  • 14
  • [ 3507-42-4 ]
  • C35H44ClN6O3S3(1+)*Cl(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 20 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C 4: triethylamine / acetonitrile / 3 h / 80 °C 5: dichloromethane / 0.5 h / 20 °C 6: Cl- ion exchange column / chloroform; methanol 7: triethylamine / methanol / 20 °C
  • 15
  • [ 3507-42-4 ]
  • C25H30ClN4OS2(1+)*Cl(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 20 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C 4: triethylamine / acetonitrile / 3 h / 80 °C 5: dichloromethane / 0.5 h / 20 °C 6: Cl- ion exchange column / chloroform; methanol
  • 16
  • [ 3507-42-4 ]
  • C30H38ClN4O3S2(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 20 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C 4: triethylamine / acetonitrile / 3 h / 80 °C
  • 17
  • [ 3507-42-4 ]
  • C25H30ClN4OS2(1+)*C2F3O2(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 20 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C 4: triethylamine / acetonitrile / 3 h / 80 °C 5: dichloromethane / 0.5 h / 20 °C
  • 18
  • [ 3507-42-4 ]
  • C13H11ClN2OS3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 20 °C
Multi-step reaction with 2 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 25 °C
  • 19
  • [ 3507-42-4 ]
  • C14H14ClN2OS3(1+)*C7H7O3S(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 20 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C
Multi-step reaction with 3 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 25 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C
  • 20
  • [ 140-89-6 ]
  • [ 74-88-4 ]
  • [ 3507-42-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: potassium ethyl xanthogenate; 4-chloro-2-haloaniline In N,N-dimethyl-formamide at 140℃; for 4h; Stage #2: methyl iodide With triethylamine In ethanol at 80℃; for 1h;
  • 21
  • [ 3507-42-4 ]
  • C14H11ClN2OS3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 25 °C
  • 22
  • [ 3507-42-4 ]
  • C14H11ClN2OS3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 25 °C
  • 23
  • [ 3507-42-4 ]
  • C15H13ClN2O3S3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 25 °C
  • 24
  • [ 3507-42-4 ]
  • 2-((Z)-((E)-3-allyl-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-oxothiazolidin-2-ylidene)methyl)-3-benzylthiazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: methoxybenzene / 4 h / 125 °C 2.1: triethylamine / acetonitrile / 4 h / 25 °C 3.1: N,N-dimethyl-formamide / 3 h / 135 °C 4.1: triethylamine / acetonitrile / 3 h / 70 °C 4.2: Cl--ion exchange resin
  • 25
  • [ 3507-42-4 ]
  • 3-benzyl-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-cyclopropyl-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: methoxybenzene / 4 h / 125 °C 2.1: triethylamine / acetonitrile / 4 h / 25 °C 3.1: N,N-dimethyl-formamide / 3 h / 135 °C 4.1: triethylamine / acetonitrile / 3 h / 70 °C 4.2: Cl--ion exchange resin
  • 26
  • [ 3507-42-4 ]
  • 3-benzyl-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-(3-methoxy-3-oxopropyl)-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: methoxybenzene / 4 h / 125 °C 2.1: triethylamine / acetonitrile / 4 h / 25 °C 3.1: N,N-dimethyl-formamide / 3 h / 135 °C 4.1: triethylamine / acetonitrile / 3 h / 70 °C 4.2: Cl--ion exchange resin
  • 27
  • [ 3507-42-4 ]
  • C15H14ClN2OS3(1+)*C7H7O3S(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 25 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C
  • 28
  • [ 3507-42-4 ]
  • C15H14ClN2OS3(1+)*C7H7O3S(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 25 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C
  • 29
  • [ 3507-42-4 ]
  • C16H16ClN2O3S3(1+)*C7H7O3S(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: methoxybenzene / 4 h / 125 °C 2: triethylamine / acetonitrile / 4 h / 25 °C 3: N,N-dimethyl-formamide / 3 h / 135 °C
  • 30
  • [ 3507-42-4 ]
  • (2Z,5E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-2-(pyridin-4-ylmethylene)thiazolidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: methoxybenzene / 4 h / 125 °C 2.1: triethylamine / acetonitrile / 25 °C 3.1: N,N-dimethyl-formamide / 3 h / 135 °C 4.1: triethylamine / acetonitrile / 3 h / 70 °C 4.2: 1 h / 20 °C
  • 31
  • [ 3507-42-4 ]
  • (2Z,5E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-2-(pyridin-2-ylmethylene)thiazolidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: methoxybenzene / 4 h / 125 °C 2.1: triethylamine / acetonitrile / 25 °C 3.1: N,N-dimethyl-formamide / 3 h / 135 °C 4.1: triethylamine / acetonitrile / 3 h / 70 °C 4.2: 1 h / 20 °C
  • 32
  • [ 140-89-6 ]
  • [ 74-88-4 ]
  • [ 3507-42-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: potassium ethyl xanthogenate; 2-halo-4-chloroaniline In N,N-dimethyl-formamide at 140℃; Stage #2: methyl iodide With triethylamine In ethanol; N,N-dimethyl-formamide at 80℃; for 1h;
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