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

C40H31FN4O5S2 — CID 19304648

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

N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304648) has the molecular formula C40H31FN4O5S2 and a molecular weight of 730.84 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304648
• Molecular Formula: C40H31FN4O5S2
• Molecular Weight: 730.84 g/mol
• Exact Mass: 730.17
• IUPAC Name: N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)c1
• InChI: InChI=1S/C40H31FN4O5S2/c1-50-35-23-31(46)20-17-28(35)21-33(43-37(47)27-11-6-3-7-12-27)38(48)42-30-13-8-14-32(22-30)52-36(26-9-4-2-5-10-26)39(49)45-40-44-34(24-51-40)25-15-18-29(41)19-16-25/h2-24,36,46H,1H3,(H,42,48)(H,43,47)(H,44,45,49)/b33-21+
• InChIKey: ZEOOZGJESMVVKP-QNKGDIEWSA-N
• XLogP: 8.55
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.84
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	4
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)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19304648) is N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)c1.

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

The InChIKey is ZEOOZGJESMVVKP-QNKGDIEWSA-N. The full InChI is InChI=1S/C40H31FN4O5S2/c1-50-35-23-31(46)20-17-28(35)21-33(43-37(47)27-11-6-3-7-12-27)38(48)42-30-13-8-14-32(22-30)52-36(26-9-4-2-5-10-26)39(49)45-40-44-34(24-51-40)25-15-18-29(41)19-16-25/h2-24,36,46H,1H3,(H,42,48)(H,43,47)(H,44,45,49)/b33-21+.

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

N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 730.84 g/mol, XLogP of 8.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).