N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H30ClN5O4S — CID 19319221

About N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19319221) has the molecular formula C39H30ClN5O4S and a molecular weight of 700.22 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19319221
• Molecular Formula: C39H30ClN5O4S
• Molecular Weight: 700.22 g/mol
• Exact Mass: 699.17
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C39H30ClN5O4S/c40-29-21-19-26(20-22-29)23-33(42-37(47)28-13-6-2-7-14-28)38(48)41-30-15-10-18-32(24-30)50-36(27-11-4-1-5-12-27)39(49)43-34-25-35(46)45(44-34)31-16-8-3-9-17-31/h1-24,36H,25H2,(H,41,48)(H,42,47)(H,43,44,49)/b33-23-
• InChIKey: CZVRDLHLHQFOCU-SNCSUOKWSA-N
• XLogP: 7.45
• TPSA: 119.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19319221) is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is CZVRDLHLHQFOCU-SNCSUOKWSA-N. The full InChI is InChI=1S/C39H30ClN5O4S/c40-29-21-19-26(20-22-29)23-33(42-37(47)28-13-6-2-7-14-28)38(48)41-30-15-10-18-32(24-30)50-36(27-11-4-1-5-12-27)39(49)43-34-25-35(46)45(44-34)31-16-8-3-9-17-31/h1-24,36H,25H2,(H,41,48)(H,42,47)(H,43,44,49)/b33-23-.

What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 700.22 g/mol, XLogP of 7.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).