N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H29Cl2N3O4S — CID 19309568

About N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309568) has the molecular formula C37H29Cl2N3O4S and a molecular weight of 682.63 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309568
• Molecular Formula: C37H29Cl2N3O4S
• Molecular Weight: 682.63 g/mol
• Exact Mass: 681.13
• IUPAC Name: N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3)c2)c1
• InChI: InChI=1S/C37H29Cl2N3O4S/c1-46-28-17-8-11-24(21-28)22-32(42-35(43)26-14-6-3-7-15-26)36(44)40-27-16-9-18-29(23-27)47-34(25-12-4-2-5-13-25)37(45)41-31-20-10-19-30(38)33(31)39/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b32-22-
• InChIKey: PYTNBVRNGAGCIJ-JDCMOKTRSA-N
• XLogP: 8.88
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309568) is N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3)c2)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PYTNBVRNGAGCIJ-JDCMOKTRSA-N. The full InChI is InChI=1S/C37H29Cl2N3O4S/c1-46-28-17-8-11-24(21-28)22-32(42-35(43)26-14-6-3-7-15-26)36(44)40-27-16-9-18-29(23-27)47-34(25-12-4-2-5-13-25)37(45)41-31-20-10-19-30(38)33(31)39/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b32-22-.

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

N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 682.63 g/mol, XLogP of 8.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).