N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C42H36N4O4S2 — CID 22192097

About N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192097) has the molecular formula C42H36N4O4S2 and a molecular weight of 724.91 g/mol. Its IUPAC name is N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192097
• Molecular Formula: C42H36N4O4S2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.22
• IUPAC Name: N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)c2ccccc2)cc1
• InChI: InChI=1S/C42H36N4O4S2/c1-27-18-20-29(21-19-27)37-28(2)51-42(45-37)46-41(49)38(30-12-6-4-7-13-30)52-34-24-22-33(23-25-34)43-40(48)35(26-32-16-10-11-17-36(32)50-3)44-39(47)31-14-8-5-9-15-31/h4-26,38H,1-3H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-26-
• InChIKey: UWOMCHPUDUUGPV-JYUHDHNASA-N
• XLogP: 9.32
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	9.32
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)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22192097) is N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UWOMCHPUDUUGPV-JYUHDHNASA-N. The full InChI is InChI=1S/C42H36N4O4S2/c1-27-18-20-29(21-19-27)37-28(2)51-42(45-37)46-41(49)38(30-12-6-4-7-13-30)52-34-24-22-33(23-25-34)43-40(48)35(26-32-16-10-11-17-36(32)50-3)44-39(47)31-14-8-5-9-15-31/h4-26,38H,1-3H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-26-.

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

N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 724.91 g/mol, XLogP of 9.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).