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

C42H36N4O5S2 — CID 19303286

About N-[(E)-1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 19303286) has the molecular formula C42H36N4O5S2 and a molecular weight of 740.91 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 19303286
• Molecular Formula: C42H36N4O5S2
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.21
• IUPAC Name: N-[(E)-1-(4-ethoxyphenyl)-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: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4cccc(OC)c4)cs3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C42H36N4O5S2/c1-3-51-33-22-20-28(21-23-33)24-36(44-39(47)30-14-8-5-9-15-30)40(48)43-32-17-11-19-35(26-32)53-38(29-12-6-4-7-13-29)41(49)46-42-45-37(27-52-42)31-16-10-18-34(25-31)50-2/h4-27,38H,3H2,1-2H3,(H,43,48)(H,44,47)(H,45,46,49)/b36-24+
• InChIKey: QPKWCYLJKGDPFR-XBQJKBNESA-N
• XLogP: 9.10
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 19303286) is N-[(E)-1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4cccc(OC)c4)cs3)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-ethoxyphenyl)-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 QPKWCYLJKGDPFR-XBQJKBNESA-N. The full InChI is InChI=1S/C42H36N4O5S2/c1-3-51-33-22-20-28(21-23-33)24-36(44-39(47)30-14-8-5-9-15-30)40(48)43-32-17-11-19-35(26-32)53-38(29-12-6-4-7-13-29)41(49)46-42-45-37(27-52-42)31-16-10-18-34(25-31)50-2/h4-27,38H,3H2,1-2H3,(H,43,48)(H,44,47)(H,45,46,49)/b36-24+.

What are the key properties of N-[(E)-1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 740.91 g/mol, XLogP of 9.10, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-ethoxyphenyl)-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 19303286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).