4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid

C16H14ClN3O3S — CID 25261585

IUPAC4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)Nc1nc(-c2cccc(Cl)c2)c(C#N)s1
InChIInChI=1S/C16H14ClN3O3S/c1-16(2,7-12(21)22)14(23)20-15-19-13(11(8-18)24-15)9-4-3-5-10(17)6-9/h3-6H,7H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyMWQNQLMMDRHRMO-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.77
Rot. Bonds5

About 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid

4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 25261585) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID25261585
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)Nc1nc(-c2cccc(Cl)c2)c(C#N)s1
InChIInChI=1S/C16H14ClN3O3S/c1-16(2,7-12(21)22)14(23)20-15-19-13(11(8-18)24-15)9-4-3-5-10(17)6-9/h3-6H,7H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyMWQNQLMMDRHRMO-UHFFFAOYSA-N
XLogP3.77
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
CID 25261415
trans-(1R,3R)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 25261417
cis-(1R,3S)-3-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 25261581
5-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 25262202
(3S)-5-[[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519165
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 19194860
methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 121364830
N-(5-cyano-4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 87301470
4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 25262487
2-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 119745197
5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 25262643
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 19203542

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid (CID 25261585) is 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)Nc1nc(-c2cccc(Cl)c2)c(C#N)s1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is MWQNQLMMDRHRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-16(2,7-12(21)22)14(23)20-15-19-13(11(8-18)24-15)9-4-3-5-10(17)6-9/h3-6H,7H2,1-2H3,(H,21,22)(H,19,20,23).
What are the key properties of 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid?
4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 363.83 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 25261585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).