N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C42H36N4O6S2 — CID 19304361

About N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19304361) has the molecular formula C42H36N4O6S2 and a molecular weight of 756.91 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19304361
• Molecular Formula: C42H36N4O6S2
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.21
• IUPAC Name: N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccccc4)cs3)c3ccccc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C42H36N4O6S2/c1-50-35-23-27(24-36(51-2)37(35)52-3)22-33(44-39(47)30-18-11-6-12-19-30)40(48)43-31-20-13-21-32(25-31)54-38(29-16-9-5-10-17-29)41(49)46-42-45-34(26-53-42)28-14-7-4-8-15-28/h4-26,38H,1-3H3,(H,43,48)(H,44,47)(H,45,46,49)/b33-22+
• InChIKey: BMUTWONIUBJCKX-STKMKYKTSA-N
• XLogP: 8.72
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19304361) is N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccccc4)cs3)c3ccccc3)c2)cc(OC)c1OC.

What is the InChIKey of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is BMUTWONIUBJCKX-STKMKYKTSA-N. The full InChI is InChI=1S/C42H36N4O6S2/c1-50-35-23-27(24-36(51-2)37(35)52-3)22-33(44-39(47)30-18-11-6-12-19-30)40(48)43-31-20-13-21-32(25-31)54-38(29-16-9-5-10-17-29)41(49)46-42-45-34(26-53-42)28-14-7-4-8-15-28/h4-26,38H,1-3H3,(H,43,48)(H,44,47)(H,45,46,49)/b33-22+.

What are the key properties of N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 756.91 g/mol, XLogP of 8.72, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).