N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide

C19H15ClN4O4S — CID 84550916

IUPACN-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(CCc1ccccc1)Nc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1
InChIInChI=1S/C19H15ClN4O4S/c20-14-10-13(24(27)28)7-8-15(14)21-18(26)16-11-29-19(22-16)23-17(25)9-6-12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,21,26)(H,22,23,25)
InChIKeyCADDWQOFRUMHEN-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.53
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide

N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide (PubChem CID 84550916) has the molecular formula C19H15ClN4O4S and a molecular weight of 430.87 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
PubChem CID84550916
Molecular FormulaC19H15ClN4O4S
Molecular Weight430.87 g/mol
Exact Mass430.05
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(CCc1ccccc1)Nc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1
InChIInChI=1S/C19H15ClN4O4S/c20-14-10-13(24(27)28)7-8-15(14)21-18(26)16-11-29-19(22-16)23-17(25)9-6-12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,21,26)(H,22,23,25)
InChIKeyCADDWQOFRUMHEN-UHFFFAOYSA-N
XLogP4.53
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.53
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-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550703
N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551093
N-(2-chloro-4-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550434
N-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 16915593
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84550912
3-(3-chlorophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 1407388
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551045
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19194885
N-(3-carbamoyl-5-methylthiophen-2-yl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84560154
N-(2-chloro-4-nitrophenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962282
6-chloro-N-(2-chloro-4-nitrophenyl)pyridine-2-carboxamide
CID 62234009

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide (CID 84550916) is N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide is O=C(CCc1ccccc1)Nc1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is CADDWQOFRUMHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4S/c20-14-10-13(24(27)28)7-8-15(14)21-18(26)16-11-29-19(22-16)23-17(25)9-6-12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,21,26)(H,22,23,25).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
N-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 4.53, 7 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-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84550916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).