3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

C18H15ClN4OS2 — CID 7113463

IUPAC3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4OS2/c1-22-16(10-23-14-4-2-3-5-15(14)26-18(23)24)20-21-17(22)25-11-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyMLFQWXAWOOCZCO-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.19
Rot. Bonds5

About 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 7113463) has the molecular formula C18H15ClN4OS2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID7113463
Molecular FormulaC18H15ClN4OS2
Molecular Weight402.93 g/mol
Exact Mass402.04
IUPAC Name3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4OS2/c1-22-16(10-23-14-4-2-3-5-15(14)26-18(23)24)20-21-17(22)25-11-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyMLFQWXAWOOCZCO-UHFFFAOYSA-N
XLogP4.19
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one with MolForge

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Related Compounds

1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
4-((5-(4-chlorobenzylthio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 2822337
3-((5-((2-(indolin-1-yl)-2-oxoethyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307245
3-((5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307735
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
CID 5308342
2-((5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4-phenethyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308352
3-((5-((2-fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5308365
Ethyl 2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5308591
3-((5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5308628
3-((5-((2-(4-methylpiperidin-1-yl)-2-oxoethyl)thio)-4-(o-tolyl)-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5309329
2-((5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5309358
3-[(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 5309570

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 7113463) is 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is MLFQWXAWOOCZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS2/c1-22-16(10-23-14-4-2-3-5-15(14)26-18(23)24)20-21-17(22)25-11-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 402.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 7113463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).