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

C35H29FN4O4S2 — CID 22192284

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

N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192284) has the molecular formula C35H29FN4O4S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192284
• Molecular Formula: C35H29FN4O4S2
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.16
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4F)NC(=O)c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C35H29FN4O4S2/c1-2-44-27-16-12-23(13-17-27)31-21-46-35(39-31)40-32(41)22-45-28-18-14-26(15-19-28)37-34(43)30(20-25-10-6-7-11-29(25)36)38-33(42)24-8-4-3-5-9-24/h3-21H,2,22H2,1H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-20-
• InChIKey: FPPPQWVOVDLHIG-COEJQBHMSA-N
• XLogP: 7.49
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	7.49
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)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22192284) is N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccccc4F)NC(=O)c4ccccc4)cc3)n2)cc1.

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

The InChIKey is FPPPQWVOVDLHIG-COEJQBHMSA-N. The full InChI is InChI=1S/C35H29FN4O4S2/c1-2-44-27-16-12-23(13-17-27)31-21-46-35(39-31)40-32(41)22-45-28-18-14-26(15-19-28)37-34(43)30(20-25-10-6-7-11-29(25)36)38-33(42)24-8-4-3-5-9-24/h3-21H,2,22H2,1H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-20-.

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

N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.77 g/mol, XLogP of 7.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).