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

C17H13N3O3S — CID 39887290

IUPAC2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C17H13N3O3S/c21-17(18-13-7-4-8-14(10-13)20(22)23)15-11-24-16(19-15)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,21)
InChIKeyVRZGRPNNOJNOCZ-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.89
Rot. Bonds5

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

2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 39887290) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID39887290
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C17H13N3O3S/c21-17(18-13-7-4-8-14(10-13)20(22)23)15-11-24-16(19-15)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,21)
InChIKeyVRZGRPNNOJNOCZ-UHFFFAOYSA-N
XLogP3.89
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 28731409
1-(2-benzylphenyl)-3-(3-nitrophenyl)urea
CID 17267452
1-benzyl-N-(3-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 42161871
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 108737623
2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885366
1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9040614
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-benzyl-N-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 38764761
2-benzyl-N-(2H-triazol-4-yl)-1,3-thiazole-4-carboxamide
CID 166221899
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283
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CID 60561856

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 39887290) is 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VRZGRPNNOJNOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-17(18-13-7-4-8-14(10-13)20(22)23)15-11-24-16(19-15)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,21).
What are the key properties of 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 39887290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).