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

C41H33FN4O4S2 — CID 19303280

About N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303280) has the molecular formula C41H33FN4O4S2 and a molecular weight of 728.87 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19303280
• Molecular Formula: C41H33FN4O4S2
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.19
• IUPAC Name: N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-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(-c4ccc(F)cc4)cs3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C41H33FN4O4S2/c1-2-50-33-22-16-27(17-23-33)24-35(44-38(47)30-12-7-4-8-13-30)39(48)43-32-14-9-15-34(25-32)52-37(29-10-5-3-6-11-29)40(49)46-41-45-36(26-51-41)28-18-20-31(42)21-19-28/h3-26,37H,2H2,1H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-24+
• InChIKey: IUVZZKHHWPUONI-JWHWKPFMSA-N
• XLogP: 9.23
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	9.23
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-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19303280) is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c4ccc(F)cc4)cs3)c3ccccc3)c2)cc1.

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

The InChIKey is IUVZZKHHWPUONI-JWHWKPFMSA-N. The full InChI is InChI=1S/C41H33FN4O4S2/c1-2-50-33-22-16-27(17-23-33)24-35(44-38(47)30-12-7-4-8-13-30)39(48)43-32-14-9-15-34(25-32)52-37(29-10-5-3-6-11-29)40(49)46-41-45-36(26-51-41)28-18-20-31(42)21-19-28/h3-26,37H,2H2,1H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-24+.

What are the key properties of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 728.87 g/mol, XLogP of 9.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).