N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H25ClN4O3S3 — CID 22191407

About N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22191407) has the molecular formula C32H25ClN4O3S3 and a molecular weight of 645.23 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22191407
• Molecular Formula: C32H25ClN4O3S3
• Molecular Weight: 645.23 g/mol
• Exact Mass: 644.08
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C32H25ClN4O3S3/c1-20(29(38)37-32-36-27(19-42-32)28-11-6-16-41-28)43-25-14-12-24(13-15-25)34-31(40)26(18-21-7-5-10-23(33)17-21)35-30(39)22-8-3-2-4-9-22/h2-20H,1H3,(H,34,40)(H,35,39)(H,36,37,38)/b26-18-
• InChIKey: WRQKOPZEWPGDNR-ITYLOYPMSA-N
• XLogP: 8.05
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.23
LogP ≤ 5	8.05
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)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22191407) is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2cccs2)cs1.

What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is WRQKOPZEWPGDNR-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H25ClN4O3S3/c1-20(29(38)37-32-36-27(19-42-32)28-11-6-16-41-28)43-25-14-12-24(13-15-25)34-31(40)26(18-21-7-5-10-23(33)17-21)35-30(39)22-8-3-2-4-9-22/h2-20H,1H3,(H,34,40)(H,35,39)(H,36,37,38)/b26-18-.

What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 645.23 g/mol, XLogP of 8.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).