N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H27N3O3S — CID 22190044

About N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190044) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22190044
• Molecular Formula: C31H27N3O3S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H27N3O3S/c1-22-12-14-23(15-13-22)20-28(34-30(36)24-8-4-2-5-9-24)31(37)33-26-16-18-27(19-17-26)38-21-29(35)32-25-10-6-3-7-11-25/h2-20H,21H2,1H3,(H,32,35)(H,33,37)(H,34,36)/b28-20-
• InChIKey: YHXOQZXEJJQXBA-RRAHZORUSA-N
• XLogP: 6.14
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22190044) is N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccccc3)cc2)cc1.

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

The InChIKey is YHXOQZXEJJQXBA-RRAHZORUSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-22-12-14-23(15-13-22)20-28(34-30(36)24-8-4-2-5-9-24)31(37)33-26-16-18-27(19-17-26)38-21-29(35)32-25-10-6-3-7-11-25/h2-20H,21H2,1H3,(H,32,35)(H,33,37)(H,34,36)/b28-20-.

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

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 521.64 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).