3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide

C16H11N3O3S — CID 174458220

IUPAC3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H11N3O3S/c17-15(20)11-7-4-8-13(19(21)22)14(11)16-18-12(9-23-16)10-5-2-1-3-6-10/h1-9H,(H2,17,20)
InChIKeyLUWXPIXWPKTDAP-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.48
Rot. Bonds4

About 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide

3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide (PubChem CID 174458220) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide
PubChem CID174458220
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H11N3O3S/c17-15(20)11-7-4-8-13(19(21)22)14(11)16-18-12(9-23-16)10-5-2-1-3-6-10/h1-9H,(H2,17,20)
InChIKeyLUWXPIXWPKTDAP-UHFFFAOYSA-N
XLogP3.48
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.48
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

2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727476
2-hydroxy-5-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-1,3-thiazol-4-yl]benzamide
CID 155566832
N-hydroxy-3-nitro-2-phenylbenzamide
CID 173392497
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
CID 16796710
2-(5-nitrofuran-2-yl)-4-phenyl-1,3-thiazole
CID 138754238
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide
CID 25281523
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-nitro-6-phenylbenzamide
CID 139649407
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide (CID 174458220) is 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide is NC(=O)c1cccc([N+](=O)[O-])c1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is LUWXPIXWPKTDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c17-15(20)11-7-4-8-13(19(21)22)14(11)16-18-12(9-23-16)10-5-2-1-3-6-10/h1-9H,(H2,17,20).
What are the key properties of 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide?
3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 325.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(4-phenyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 174458220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).