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

C43H31FN4O3S2 — CID 19303640

About N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303640) has the molecular formula C43H31FN4O3S2 and a molecular weight of 734.88 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-naphthalen-1-yl-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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19303640
• Molecular Formula: C43H31FN4O3S2
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.18
• IUPAC Name: N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C43H31FN4O3S2/c44-33-23-21-29(22-24-33)38-27-52-43(47-38)48-42(51)39(30-12-3-1-4-13-30)53-35-19-10-18-34(26-35)45-41(50)37(46-40(49)31-14-5-2-6-15-31)25-32-17-9-16-28-11-7-8-20-36(28)32/h1-27,39H,(H,45,50)(H,46,49)(H,47,48,51)/b37-25+
• InChIKey: CCSCPYQCXFHBLR-AUGOTPMTSA-N
• XLogP: 9.98
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-naphthalen-1-yl-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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19303640) is N-[(E)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1.

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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CCSCPYQCXFHBLR-AUGOTPMTSA-N. The full InChI is InChI=1S/C43H31FN4O3S2/c44-33-23-21-29(22-24-33)38-27-52-43(47-38)48-42(51)39(30-12-3-1-4-13-30)53-35-19-10-18-34(26-35)45-41(50)37(46-40(49)31-14-5-2-6-15-31)25-32-17-9-16-28-11-7-8-20-36(28)32/h1-27,39H,(H,45,50)(H,46,49)(H,47,48,51)/b37-25+.

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-naphthalen-1-yl-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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 734.88 g/mol, XLogP of 9.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).