4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide

C18H13ClN4O4S — CID 86642812

IUPAC4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(Nc2cc(CC=O)ccc2[N+](=O)[O-])nc1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4O4S/c19-12-3-1-2-11(9-12)15-16(17(20)25)28-18(22-15)21-13-8-10(6-7-24)4-5-14(13)23(26)27/h1-5,7-9H,6H2,(H2,20,25)(H,21,22)
InChIKeyWBPNIARDSWIDKH-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.96
Rot. Bonds7

About 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide

4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 86642812) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID86642812
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(Nc2cc(CC=O)ccc2[N+](=O)[O-])nc1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4O4S/c19-12-3-1-2-11(9-12)15-16(17(20)25)28-18(22-15)21-13-8-10(6-7-24)4-5-14(13)23(26)27/h1-5,7-9H,6H2,(H2,20,25)(H,21,22)
InChIKeyWBPNIARDSWIDKH-UHFFFAOYSA-N
XLogP3.96
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide 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

4-(3-chlorophenyl)-2-[5-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroanilino]-1,3-thiazole-5-carboxamide
CID 86642813
tert-butyl 4-[3-[[5-carbamoyl-4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-nitrophenoxy]piperidine-1-carboxylate
CID 86642828
4-(2-chlorophenyl)-2-(5-formyl-2-nitroanilino)-1,3-thiazole-5-carboxamide
CID 86642827
2-amino-4-(3-chlorophenyl)-1,3-thiazole-5-carboxamide
CID 16658823
N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23878440
N-[5-(4-chlorobenzoyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 87074553
4-(3-chlorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226830
4-(3-chlorophenyl)-2-[6-[[(1-methylpiperidin-4-yl)amino]methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
CID 46834902
5-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 68801294
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110530970
4-(3-chlorophenyl)-2-[6-(piperidin-1-ylmethyl)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
CID 46834903

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide (CID 86642812) is 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide is NC(=O)c1sc(Nc2cc(CC=O)ccc2[N+](=O)[O-])nc1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is WBPNIARDSWIDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c19-12-3-1-2-11(9-12)15-16(17(20)25)28-18(22-15)21-13-8-10(6-7-24)4-5-14(13)23(26)27/h1-5,7-9H,6H2,(H2,20,25)(H,21,22).
What are the key properties of 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide?
4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[2-nitro-5-(2-oxoethyl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86642812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).