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

C16H11N3O3S — CID 3257789

IUPACN-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H11N3O3S/c20-15(18-16-17-10-14(23-16)19(21)22)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,17,18,20)
InChIKeyQDIGSCYRISSGAQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.97
Rot. Bonds4

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

N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide (PubChem CID 3257789) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide
PubChem CID3257789
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H11N3O3S/c20-15(18-16-17-10-14(23-16)19(21)22)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,17,18,20)
InChIKeyQDIGSCYRISSGAQ-UHFFFAOYSA-N
XLogP3.97
TPSA85.13 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 ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide (CID 3257789) is N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide?
The InChIKey is QDIGSCYRISSGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-15(18-16-17-10-14(23-16)19(21)22)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,17,18,20).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide?
N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide has a molecular weight of 325.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide is sourced from PubChem (CID 3257789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).