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

C40H31FN4O4S2 — CID 19303430

About N-[(Z)-1-(4-fluorophenyl)-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-[(Z)-1-(4-fluorophenyl)-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 19303430) has the molecular formula C40H31FN4O4S2 and a molecular weight of 714.84 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-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-[(Z)-1-(4-fluorophenyl)-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: 19303430
• Molecular Formula: C40H31FN4O4S2
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.18
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-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: COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)n2)c1
• InChI: InChI=1S/C40H31FN4O4S2/c1-49-32-16-8-14-29(23-32)35-25-50-40(44-35)45-39(48)36(27-10-4-2-5-11-27)51-33-17-9-15-31(24-33)42-38(47)34(22-26-18-20-30(41)21-19-26)43-37(46)28-12-6-3-7-13-28/h2-25,36H,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-22-
• InChIKey: BYQMQVVDMIVCEG-VQNDASPWSA-N
• XLogP: 8.84
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	8.84
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-(4-fluorophenyl)-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-[(Z)-1-(4-fluorophenyl)-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 19303430) is N-[(Z)-1-(4-fluorophenyl)-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-[(Z)-1-(4-fluorophenyl)-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-[(Z)-1-(4-fluorophenyl)-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 COc1cccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)c3)c3ccccc3)n2)c1.

What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-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 BYQMQVVDMIVCEG-VQNDASPWSA-N. The full InChI is InChI=1S/C40H31FN4O4S2/c1-49-32-16-8-14-29(23-32)35-25-50-40(44-35)45-39(48)36(27-10-4-2-5-11-27)51-33-17-9-15-31(24-33)42-38(47)34(22-26-18-20-30(41)21-19-26)43-37(46)28-12-6-3-7-13-28/h2-25,36H,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b34-22-.

What are the key properties of N-[(Z)-1-(4-fluorophenyl)-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-[(Z)-1-(4-fluorophenyl)-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 714.84 g/mol, XLogP of 8.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-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 19303430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).