N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H30N4O4S2 — CID 19303245

About N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19303245) has the molecular formula C35H30N4O4S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19303245
• Molecular Formula: C35H30N4O4S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.17
• IUPAC Name: N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccccc4)cs3)c2)cc1
• InChI: InChI=1S/C35H30N4O4S2/c1-2-43-28-18-16-24(17-19-28)20-30(37-33(41)26-12-7-4-8-13-26)34(42)36-27-14-9-15-29(21-27)44-23-32(40)39-35-38-31(22-45-35)25-10-5-3-6-11-25/h3-22H,2,23H2,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-20+
• InChIKey: YCYOMTWSHATXHO-TWKHWXDSSA-N
• XLogP: 7.35
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19303245) is N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccccc4)cs3)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is YCYOMTWSHATXHO-TWKHWXDSSA-N. The full InChI is InChI=1S/C35H30N4O4S2/c1-2-43-28-18-16-24(17-19-28)20-30(37-33(41)26-12-7-4-8-13-26)34(42)36-27-14-9-15-29(21-27)44-23-32(40)39-35-38-31(22-45-35)25-10-5-3-6-11-25/h3-22H,2,23H2,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-20+.

What are the key properties of N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 634.78 g/mol, XLogP of 7.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).