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

C17H13N3O3S — CID 54774047

IUPAC3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2nccs2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(14-2-1-3-15(10-14)20(22)23)19-11-12-4-6-13(7-5-12)17-18-8-9-24-17/h1-10H,11H2,(H,19,21)
InChIKeyMNXHCRQPTPQWJT-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.65
Rot. Bonds5

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

3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide (PubChem CID 54774047) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide
PubChem CID54774047
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-c2nccs2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(14-2-1-3-15(10-14)20(22)23)19-11-12-4-6-13(7-5-12)17-18-8-9-24-17/h1-10H,11H2,(H,19,21)
InChIKeyMNXHCRQPTPQWJT-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-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283
2-fluoro-N-[(3-nitrophenyl)methyl]pyridine-4-carboxamide
CID 62308259
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
N-(pyridin-3-ylmethyl)-4-(1,3-thiazol-2-yl)benzamide
CID 110690313
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide (CID 54774047) is 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide is O=C(NCc1ccc(-c2nccs2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The InChIKey is MNXHCRQPTPQWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16(14-2-1-3-15(10-14)20(22)23)19-11-12-4-6-13(7-5-12)17-18-8-9-24-17/h1-10H,11H2,(H,19,21).
What are the key properties of 3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide?
3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]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-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 54774047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).