N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C25H20N4O4S2 — CID 23100500

About N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 23100500) has the molecular formula C25H20N4O4S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 23100500
• Molecular Formula: C25H20N4O4S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.09
• IUPAC Name: N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: Cc1csc(NC(=O)C(Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c2ccccc2)n1
• InChI: InChI=1S/C25H20N4O4S2/c1-16-15-34-25(26-16)28-24(31)22(17-6-3-2-4-7-17)35-21-12-10-19(11-13-21)27-23(30)18-8-5-9-20(14-18)29(32)33/h2-15,22H,1H3,(H,27,30)(H,26,28,31)
• InChIKey: BCIGAYYWZZHPRV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 23100500) is N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is Cc1csc(NC(=O)C(Sc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c2ccccc2)n1.

What is the InChIKey of N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is BCIGAYYWZZHPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S2/c1-16-15-34-25(26-16)28-24(31)22(17-6-3-2-4-7-17)35-21-12-10-19(11-13-21)27-23(30)18-8-5-9-20(14-18)29(32)33/h2-15,22H,1H3,(H,27,30)(H,26,28,31).

What are the key properties of N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 504.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 23100500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).