2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

C19H18ClN3OS2 — CID 155027673

IUPAC2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(Cc2ccccc2)c2ccccc2Cl)sc1C
InChIInChI=1S/C19H18ClN3OS2/c1-13-17(18(24)22-25-2)21-19(26-13)23(12-14-8-4-3-5-9-14)16-11-7-6-10-15(16)20/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyWZINRHDOIDFPSJ-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.45
Rot. Bonds6

About 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 155027673) has the molecular formula C19H18ClN3OS2 and a molecular weight of 403.96 g/mol. Its IUPAC name is 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID155027673
Molecular FormulaC19H18ClN3OS2
Molecular Weight403.96 g/mol
Exact Mass403.06
IUPAC Name2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(Cc2ccccc2)c2ccccc2Cl)sc1C
InChIInChI=1S/C19H18ClN3OS2/c1-13-17(18(24)22-25-2)21-19(26-13)23(12-14-8-4-3-5-9-14)16-11-7-6-10-15(16)20/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyWZINRHDOIDFPSJ-UHFFFAOYSA-N
XLogP5.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-benzyl-4-(difluoromethoxy)anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027694
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326691
2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole
CID 155028072
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
CID 155028100
2-[benzyl-[2-(3-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235846
N-benzyl-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465518
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-(2-piperidin-1-ylethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 129235511
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326690

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 155027673) is 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is CSNC(=O)c1nc(N(Cc2ccccc2)c2ccccc2Cl)sc1C.
What is the InChIKey of 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is WZINRHDOIDFPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS2/c1-13-17(18(24)22-25-2)21-19(26-13)23(12-14-8-4-3-5-9-14)16-11-7-6-10-15(16)20/h3-11H,12H2,1-2H3,(H,22,24).
What are the key properties of 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide?
2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 403.96 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155027673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).