3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide

C17H13N3O3S — CID 17163934

IUPAC3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
SMILESO=C(NCc1csc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(13-7-4-8-15(9-13)20(22)23)18-10-14-11-24-17(19-14)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,21)
InChIKeyOFTIZKLCROKXHM-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.65
Rot. Bonds5

About 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide

3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 17163934) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID17163934
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
SMILESO=C(NCc1csc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(13-7-4-8-15(9-13)20(22)23)18-10-14-11-24-17(19-14)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,21)
InChIKeyOFTIZKLCROKXHM-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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

3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589
N-benzyl-3-nitro(11C)benzamide
CID 71606846
3-cyano-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 34072489
N'-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]-3-nitrobenzohydrazide
CID 27662809
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774026
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 17164666
3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774047
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
5-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 24632147

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide (CID 17163934) is 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide is O=C(NCc1csc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is OFTIZKLCROKXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16(13-7-4-8-15(9-13)20(22)23)18-10-14-11-24-17(19-14)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,21).
What are the key properties of 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide?
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 339.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 17163934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).