N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide

C23H15ClN4O4S — CID 34306834

About N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 34306834) has the molecular formula C23H15ClN4O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
• PubChem CID: 34306834
• Molecular Formula: C23H15ClN4O4S
• Molecular Weight: 478.92 g/mol
• Exact Mass: 478.05
• IUPAC Name: N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
• SMILES: O=C(Nc1nc(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H15ClN4O4S/c24-17-10-6-15(7-11-17)20(29)26-22-19(14-4-2-1-3-5-14)25-23(33-22)27-21(30)16-8-12-18(13-9-16)28(31)32/h1-13H,(H,26,29)(H,25,27,30)
• InChIKey: JQHYVJYPMPWWLJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.92
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 34306834) is N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide?

The canonical SMILES for N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide is O=C(Nc1nc(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide?

The InChIKey is JQHYVJYPMPWWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O4S/c24-17-10-6-15(7-11-17)20(29)26-22-19(14-4-2-1-3-5-14)25-23(33-22)27-21(30)16-8-12-18(13-9-16)28(31)32/h1-13H,(H,26,29)(H,25,27,30).

What are the key properties of N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide?

N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 478.92 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 34306834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).