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

C42H36N4O6S2 — CID 19302782

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

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302782) has the molecular formula C42H36N4O6S2 and a molecular weight of 756.91 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302782
• Molecular Formula: C42H36N4O6S2
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.21
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4cc(OC)ccc4OC)NC(=O)c4ccccc4)c3)c3ccccc3)n2)c1
• InChI: InChI=1S/C42H36N4O6S2/c1-50-32-18-10-16-29(22-32)36-26-53-42(45-36)46-41(49)38(27-12-6-4-7-13-27)54-34-19-11-17-31(25-34)43-40(48)35(44-39(47)28-14-8-5-9-15-28)24-30-23-33(51-2)20-21-37(30)52-3/h4-26,38H,1-3H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-24+
• InChIKey: MSFLIWWWBNBNPJ-JWHWKPFMSA-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)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302782) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-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-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4cc(OC)ccc4OC)NC(=O)c4ccccc4)c3)c3ccccc3)n2)c1.

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

The InChIKey is MSFLIWWWBNBNPJ-JWHWKPFMSA-N. The full InChI is InChI=1S/C42H36N4O6S2/c1-50-32-18-10-16-29(22-32)36-26-53-42(45-36)46-41(49)38(27-12-6-4-7-13-27)54-34-19-11-17-31(25-34)43-40(48)35(44-39(47)28-14-8-5-9-15-28)24-30-23-33(51-2)20-21-37(30)52-3/h4-26,38H,1-3H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-24+.

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

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-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)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).