N-[(E)-1-(2,5-dimethoxyphenyl)-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

C41H34N4O5S2 — CID 19302777

About N-[(E)-1-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 19302777) has the molecular formula C41H34N4O5S2 and a molecular weight of 726.88 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 19302777
• Molecular Formula: C41H34N4O5S2
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.20
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)-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: COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccccc4)cs3)c3ccccc3)c2)c1
• InChI: InChI=1S/C41H34N4O5S2/c1-49-32-21-22-36(50-2)30(23-32)24-34(43-38(46)29-17-10-5-11-18-29)39(47)42-31-19-12-20-33(25-31)52-37(28-15-8-4-9-16-28)40(48)45-41-44-35(26-51-41)27-13-6-3-7-14-27/h3-26,37H,1-2H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-24+
• InChIKey: PIBARPRDNDTTAZ-JGRMKTMXSA-N
• XLogP: 8.71
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 19302777) is N-[(E)-1-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccccc4)cs3)c3ccccc3)c2)c1.

What is the InChIKey of N-[(E)-1-(2,5-dimethoxyphenyl)-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 PIBARPRDNDTTAZ-JGRMKTMXSA-N. The full InChI is InChI=1S/C41H34N4O5S2/c1-49-32-21-22-36(50-2)30(23-32)24-34(43-38(46)29-17-10-5-11-18-29)39(47)42-31-19-12-20-33(25-31)52-37(28-15-8-4-9-16-28)40(48)45-41-44-35(26-51-41)27-13-6-3-7-14-27/h3-26,37H,1-2H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-24+.

What are the key properties of N-[(E)-1-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 726.88 g/mol, XLogP of 8.71, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,5-dimethoxyphenyl)-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 19302777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).