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

C41H33FN4O4S2 — CID 22192195

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

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192195) has the molecular formula C41H33FN4O4S2 and a molecular weight of 728.87 g/mol. Its IUPAC name is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[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-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192195
• Molecular Formula: C41H33FN4O4S2
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.19
• IUPAC Name: N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)cc1
• InChI: InChI=1S/C41H33FN4O4S2/c1-2-50-36-16-10-9-15-30(36)25-34(44-38(47)29-13-7-4-8-14-29)39(48)43-32-21-23-33(24-22-32)52-37(28-11-5-3-6-12-28)40(49)46-41-45-35(26-51-41)27-17-19-31(42)20-18-27/h3-26,37H,2H2,1H3,(H,43,48)(H,44,47)(H,45,46,49)/b34-25-
• InChIKey: FGQXLDRPLXXVJP-NQUVTRGKSA-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-[(Z)-1-(2-ethoxyphenyl)-3-[4-[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-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22192195) is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[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-[(Z)-1-(2-ethoxyphenyl)-3-[4-[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-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[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 FGQXLDRPLXXVJP-NQUVTRGKSA-N. The full InChI is InChI=1S/C41H33FN4O4S2/c1-2-50-36-16-10-9-15-30(36)25-34(44-38(47)29-13-7-4-8-14-29)39(48)43-32-21-23-33(24-22-32)52-37(28-11-5-3-6-12-28)40(49)46-41-45-35(26-51-41)27-17-19-31(42)20-18-27/h3-26,37H,2H2,1H3,(H,43,48)(H,44,47)(H,45,46,49)/b34-25-.

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

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[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-[(Z)-1-(2-ethoxyphenyl)-3-[4-[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 22192195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).