2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

C18H13N3OS2 — CID 9323232

IUPAC2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESN#CCSc1ccccc1C(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C18H13N3OS2/c19-9-11-23-16-4-2-1-3-15(16)17(22)21-14-7-5-13(6-8-14)18-20-10-12-24-18/h1-8,10,12H,11H2,(H,21,22)
InChIKeyWDLRBFDUTRMKQP-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.68
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (PubChem CID 9323232) has the molecular formula C18H13N3OS2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
PubChem CID9323232
Molecular FormulaC18H13N3OS2
Molecular Weight351.46 g/mol
Exact Mass351.05
IUPAC Name2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESN#CCSc1ccccc1C(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C18H13N3OS2/c19-9-11-23-16-4-2-1-3-15(16)17(22)21-14-7-5-13(6-8-14)18-20-10-12-24-18/h1-8,10,12H,11H2,(H,21,22)
InChIKeyWDLRBFDUTRMKQP-UHFFFAOYSA-N
XLogP4.68
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 55504077
2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide
CID 36677970
3-cyano-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795282
3-methoxy-N-[4-(1,3-thiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 9114839
2-cyclopentylsulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 55875231
2,5-difluoro-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 17487764
2,5-dimethyl-N-[4-(1,3-thiazol-2-yl)phenyl]furan-3-carboxamide
CID 27702222
4-amino-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 60926943
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
CID 2229918
3,3-dicyclopropyl-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 71936941
3-fluoro-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795595

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (CID 9323232) is 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is N#CCSc1ccccc1C(=O)Nc1ccc(-c2nccs2)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The InChIKey is WDLRBFDUTRMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS2/c19-9-11-23-16-4-2-1-3-15(16)17(22)21-14-7-5-13(6-8-14)18-20-10-12-24-18/h1-8,10,12H,11H2,(H,21,22).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide has a molecular weight of 351.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 9323232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).