N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide

C18H13ClN4O4S — CID 84550703

IUPACN-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1
InChIInChI=1S/C18H13ClN4O4S/c19-13-9-12(23(26)27)6-7-14(13)20-17(25)15-10-28-18(21-15)22-16(24)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,20,25)(H,21,22,24)
InChIKeyQQTIUDPSWDSNMQ-UHFFFAOYSA-N
MW416.85 g/mol
LogP4.14
Rot. Bonds6

About N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide

N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 84550703) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID84550703
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1
InChIInChI=1S/C18H13ClN4O4S/c19-13-9-12(23(26)27)6-7-14(13)20-17(25)15-10-28-18(21-15)22-16(24)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,20,25)(H,21,22,24)
InChIKeyQQTIUDPSWDSNMQ-UHFFFAOYSA-N
XLogP4.14
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84550916
N-(2-chloro-4-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550434
N-(2-bromophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550682
N-(4-hydroxy-2-methylphenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550687
N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84560120
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 42992045
N-(2-chloro-4-nitrophenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962282
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
6-chloro-N-(2-chloro-4-nitrophenyl)pyridine-2-carboxamide
CID 62234009
N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551093
2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 16915429
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide (CID 84550703) is N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide is O=C(Cc1ccccc1)Nc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is QQTIUDPSWDSNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c19-13-9-12(23(26)27)6-7-14(13)20-17(25)15-10-28-18(21-15)22-16(24)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,20,25)(H,21,22,24).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide?
N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84550703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).