N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C41H33FN4O3S2 — CID 22192313

About N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192313) has the molecular formula C41H33FN4O3S2 and a molecular weight of 712.87 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192313
• Molecular Formula: C41H33FN4O3S2
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.20
• IUPAC Name: N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2nc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4F)NC(=O)c4ccccc4)cc3)c3ccccc3)sc2C)cc1
• InChI: InChI=1S/C41H33FN4O3S2/c1-26-17-19-28(20-18-26)36-27(2)50-41(45-36)46-40(49)37(29-11-5-3-6-12-29)51-33-23-21-32(22-24-33)43-39(48)35(25-31-15-9-10-16-34(31)42)44-38(47)30-13-7-4-8-14-30/h3-25,37H,1-2H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-25-
• InChIKey: IQHBPZNDDAAKOX-CKWSZQMZSA-N
• XLogP: 9.45
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	9.45
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-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22192313) is N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-[[5-methyl-4-(4-methylphenyl)-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-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2nc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4F)NC(=O)c4ccccc4)cc3)c3ccccc3)sc2C)cc1.

What is the InChIKey of N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IQHBPZNDDAAKOX-CKWSZQMZSA-N. The full InChI is InChI=1S/C41H33FN4O3S2/c1-26-17-19-28(20-18-26)36-27(2)50-41(45-36)46-40(49)37(29-11-5-3-6-12-29)51-33-23-21-32(22-24-33)43-39(48)35(25-31-15-9-10-16-34(31)42)44-38(47)30-13-7-4-8-14-30/h3-25,37H,1-2H3,(H,43,48)(H,44,47)(H,45,46,49)/b35-25-.

What are the key properties of N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-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-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 712.87 g/mol, XLogP of 9.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).