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

C36H31FN4O4S2 — CID 19303341

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

N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303341) has the molecular formula C36H31FN4O4S2 and a molecular weight of 666.80 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19303341
• Molecular Formula: C36H31FN4O4S2
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.18
• IUPAC Name: N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2OC)cs1
• InChI: InChI=1S/C36H31FN4O4S2/c1-3-32(35(44)41-36-40-30(22-46-36)27-17-8-10-19-31(27)45-2)47-26-16-11-15-25(21-26)38-34(43)29(20-24-14-7-9-18-28(24)37)39-33(42)23-12-5-4-6-13-23/h4-22,32H,3H2,1-2H3,(H,38,43)(H,39,42)(H,40,41,44)/b29-20-
• InChIKey: OXEKXFBYLZTLTM-BRPDVVIDSA-N
• XLogP: 7.88
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	7.88
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-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19303341) is N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2OC)cs1.

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

The InChIKey is OXEKXFBYLZTLTM-BRPDVVIDSA-N. The full InChI is InChI=1S/C36H31FN4O4S2/c1-3-32(35(44)41-36-40-30(22-46-36)27-17-8-10-19-31(27)45-2)47-26-16-11-15-25(21-26)38-34(43)29(20-24-14-7-9-18-28(24)37)39-33(42)23-12-5-4-6-13-23/h4-22,32H,3H2,1-2H3,(H,38,43)(H,39,42)(H,40,41,44)/b29-20-.

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

N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 666.80 g/mol, XLogP of 7.88, 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-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).