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

C40H31FN4O4S2 — CID 22192310

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

N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192310) has the molecular formula C40H31FN4O4S2 and a molecular weight of 714.84 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[4-(2-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-(2-fluorophenyl)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192310
• Molecular Formula: C40H31FN4O4S2
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.18
• IUPAC Name: N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)c2ccccc2)n1
• InChI: InChI=1S/C40H31FN4O4S2/c1-49-35-19-11-9-17-31(35)34-25-50-40(44-34)45-39(48)36(26-12-4-2-5-13-26)51-30-22-20-29(21-23-30)42-38(47)33(24-28-16-8-10-18-32(28)41)43-37(46)27-14-6-3-7-15-27/h2-25,36H,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b33-24-
• InChIKey: YBBMEQHBISNPFU-GIBOGKFOSA-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-(2-fluorophenyl)-3-[4-[2-[[4-(2-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-(2-fluorophenyl)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22192310) is N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[4-(2-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-(2-fluorophenyl)-3-[4-[2-[[4-(2-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-(2-fluorophenyl)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)c2ccccc2)n1.

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

The InChIKey is YBBMEQHBISNPFU-GIBOGKFOSA-N. The full InChI is InChI=1S/C40H31FN4O4S2/c1-49-35-19-11-9-17-31(35)34-25-50-40(44-34)45-39(48)36(26-12-4-2-5-13-26)51-30-22-20-29(21-23-30)42-38(47)33(24-28-16-8-10-18-32(28)41)43-37(46)27-14-6-3-7-15-27/h2-25,36H,1H3,(H,42,47)(H,43,46)(H,44,45,48)/b33-24-.

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

N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[4-(2-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-(2-fluorophenyl)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).