N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C41H34N4O4S2 — CID 19304221

About N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304221) has the molecular formula C41H34N4O4S2 and a molecular weight of 710.88 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304221
• Molecular Formula: C41H34N4O4S2
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.20
• IUPAC Name: N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(C)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C41H34N4O4S2/c1-27-16-18-28(19-17-27)24-35(43-38(46)31-12-7-4-8-13-31)39(47)42-32-14-9-15-34(25-32)51-37(30-10-5-3-6-11-30)40(48)45-41-44-36(26-50-41)29-20-22-33(49-2)23-21-29/h3-26,37H,1-2H3,(H,42,47)(H,43,46)(H,44,45,48)/b35-24-
• InChIKey: IWDYRGZLIIMFDJ-BGDIREAQSA-N
• XLogP: 9.01
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	9.01
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-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19304221) is N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(C)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)n2)cc1.

What is the InChIKey of N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IWDYRGZLIIMFDJ-BGDIREAQSA-N. The full InChI is InChI=1S/C41H34N4O4S2/c1-27-16-18-28(19-17-27)24-35(43-38(46)31-12-7-4-8-13-31)39(47)42-32-14-9-15-34(25-32)51-37(30-10-5-3-6-11-30)40(48)45-41-44-36(26-50-41)29-20-22-33(49-2)23-21-29/h3-26,37H,1-2H3,(H,42,47)(H,43,46)(H,44,45,48)/b35-24-.

What are the key properties of N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 710.88 g/mol, XLogP of 9.01, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).