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

C33H26ClN5O4S — CID 19319113

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

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19319113) has the molecular formula C33H26ClN5O4S and a molecular weight of 624.12 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19319113
• Molecular Formula: C33H26ClN5O4S
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.14
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)NC1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C33H26ClN5O4S/c34-24-12-7-9-22(17-24)18-28(36-32(42)23-10-3-1-4-11-23)33(43)35-25-13-8-16-27(19-25)44-21-30(40)37-29-20-31(41)39(38-29)26-14-5-2-6-15-26/h1-19H,20-21H2,(H,35,43)(H,36,42)(H,37,38,40)/b28-18-
• InChIKey: KTFDCOYQUISFAJ-VEILYXNESA-N
• XLogP: 5.71
• TPSA: 119.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	5.71
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-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19319113) is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)NC1=NN(c2ccccc2)C(=O)C1.

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

The InChIKey is KTFDCOYQUISFAJ-VEILYXNESA-N. The full InChI is InChI=1S/C33H26ClN5O4S/c34-24-12-7-9-22(17-24)18-28(36-32(42)23-10-3-1-4-11-23)33(43)35-25-13-8-16-27(19-25)44-21-30(40)37-29-20-31(41)39(38-29)26-14-5-2-6-15-26/h1-19H,20-21H2,(H,35,43)(H,36,42)(H,37,38,40)/b28-18-.

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

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 624.12 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).