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

C43H38N4O7S2 — CID 19304294

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

N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19304294) has the molecular formula C43H38N4O7S2 and a molecular weight of 786.93 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19304294
• Molecular Formula: C43H38N4O7S2
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.22
• IUPAC Name: N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4cc(OC)c(OC)cc4OC)NC(=O)c4ccccc4)c3)c3ccccc3)n2)c1
• InChI: InChI=1S/C43H38N4O7S2/c1-51-32-19-11-17-29(21-32)35-26-55-43(46-35)47-42(50)39(27-13-7-5-8-14-27)56-33-20-12-18-31(24-33)44-41(49)34(45-40(48)28-15-9-6-10-16-28)22-30-23-37(53-3)38(54-4)25-36(30)52-2/h5-26,39H,1-4H3,(H,44,49)(H,45,48)(H,46,47,50)/b34-22+
• InChIKey: IKKZWQPCSMSWDM-PPOKSSTKSA-N
• XLogP: 8.73
• TPSA: 137.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19304294) is N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4cc(OC)c(OC)cc4OC)NC(=O)c4ccccc4)c3)c3ccccc3)n2)c1.

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

The InChIKey is IKKZWQPCSMSWDM-PPOKSSTKSA-N. The full InChI is InChI=1S/C43H38N4O7S2/c1-51-32-19-11-17-29(21-32)35-26-55-43(46-35)47-42(50)39(27-13-7-5-8-14-27)56-33-20-12-18-31(24-33)44-41(49)34(45-40(48)28-15-9-6-10-16-28)22-30-23-37(53-3)38(54-4)25-36(30)52-2/h5-26,39H,1-4H3,(H,44,49)(H,45,48)(H,46,47,50)/b34-22+.

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

N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 786.93 g/mol, XLogP of 8.73, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).