N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H28ClFN4O3S2 — CID 19302057

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19302057) has the molecular formula C39H28ClFN4O3S2 and a molecular weight of 719.26 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19302057
• Molecular Formula: C39H28ClFN4O3S2
• Molecular Weight: 719.26 g/mol
• Exact Mass: 718.13
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)c1)/C(=C\c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H28ClFN4O3S2/c40-31-20-11-21-32(41)30(31)23-33(43-36(46)27-16-8-3-9-17-27)37(47)42-28-18-10-19-29(22-28)50-35(26-14-6-2-7-15-26)38(48)45-39-44-34(24-49-39)25-12-4-1-5-13-25/h1-24,35H,(H,42,47)(H,43,46)(H,44,45,48)/b33-23+
• InChIKey: VFCYWCLLABANQN-GZZLJNBRSA-N
• XLogP: 9.48
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.26
LogP ≤ 5	9.48
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-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19302057) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2)c1)/C(=C\c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is VFCYWCLLABANQN-GZZLJNBRSA-N. The full InChI is InChI=1S/C39H28ClFN4O3S2/c40-31-20-11-21-32(41)30(31)23-33(43-36(46)27-16-8-3-9-17-27)37(47)42-28-18-10-19-29(22-28)50-35(26-14-6-2-7-15-26)38(48)45-39-44-34(24-49-39)25-12-4-1-5-13-25/h1-24,35H,(H,42,47)(H,43,46)(H,44,45,48)/b33-23+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 719.26 g/mol, XLogP of 9.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).