4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide

C17H11N3O4S — CID 3454612

IUPAC4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H11N3O4S/c21-15(11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(22)19-17-18-10-14(25-17)20(23)24/h1-10H,(H,18,19,22)
InChIKeyIJSAUCKIWJIKIK-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.53
Rot. Bonds5

About 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide

4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 3454612) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID3454612
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H11N3O4S/c21-15(11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(22)19-17-18-10-14(25-17)20(23)24/h1-10H,(H,18,19,22)
InChIKeyIJSAUCKIWJIKIK-UHFFFAOYSA-N
XLogP3.53
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 3454612) is 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is IJSAUCKIWJIKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S/c21-15(11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(22)19-17-18-10-14(25-17)20(23)24/h1-10H,(H,18,19,22).
What are the key properties of 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 353.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 3454612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).