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

C41H34N4O4S2 — CID 19303209

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

N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19303209) has the molecular formula C41H34N4O4S2 and a molecular weight of 710.88 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19303209
• Molecular Formula: C41H34N4O4S2
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.20
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)c1
• InChI: InChI=1S/C41H34N4O4S2/c1-2-49-36-24-13-12-21-31(36)25-34(43-38(46)30-19-10-5-11-20-30)39(47)42-32-22-14-23-33(26-32)51-37(29-17-8-4-9-18-29)40(48)45-41-44-35(27-50-41)28-15-6-3-7-16-28/h3-27,37H,2H2,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-25+
• InChIKey: OGPYBTHTFOAGAU-YQCHCMBFSA-N
• XLogP: 9.09
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	9.09
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-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19303209) is N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-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-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)c1.

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

The InChIKey is OGPYBTHTFOAGAU-YQCHCMBFSA-N. The full InChI is InChI=1S/C41H34N4O4S2/c1-2-49-36-24-13-12-21-31(36)25-34(43-38(46)30-19-10-5-11-20-30)39(47)42-32-22-14-23-33(26-32)51-37(29-17-8-4-9-18-29)40(48)45-41-44-35(27-50-41)28-15-6-3-7-16-28/h3-27,37H,2H2,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-25+.

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

N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 710.88 g/mol, XLogP of 9.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).