N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H30N4O5S — CID 19313898

About N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313898) has the molecular formula C37H30N4O5S and a molecular weight of 642.74 g/mol. Its IUPAC name is N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313898
• Molecular Formula: C37H30N4O5S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.19
• IUPAC Name: N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C37H30N4O5S/c1-25-15-17-26(18-16-25)23-33(40-35(42)28-11-6-3-7-12-28)36(43)39-30-13-8-14-32(24-30)47-34(27-9-4-2-5-10-27)37(44)38-29-19-21-31(22-20-29)41(45)46/h2-24,34H,1H3,(H,38,44)(H,39,43)(H,40,42)/b33-23-
• InChIKey: POESYTJBBGOULH-SNCSUOKWSA-N
• XLogP: 7.78
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19313898) is N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is POESYTJBBGOULH-SNCSUOKWSA-N. The full InChI is InChI=1S/C37H30N4O5S/c1-25-15-17-26(18-16-25)23-33(40-35(42)28-11-6-3-7-12-28)36(43)39-30-13-8-14-32(24-30)47-34(27-9-4-2-5-10-27)37(44)38-29-19-21-31(22-20-29)41(45)46/h2-24,34H,1H3,(H,38,44)(H,39,43)(H,40,42)/b33-23-.

What are the key properties of N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 642.74 g/mol, XLogP of 7.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).