N-[(Z)-1-(2-chloro-6-fluorophenyl)-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

C32H24ClFN4O3S3 — CID 22191299

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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 22191299) has the molecular formula C32H24ClFN4O3S3 and a molecular weight of 663.22 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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: 22191299
• Molecular Formula: C32H24ClFN4O3S3
• Molecular Weight: 663.22 g/mol
• Exact Mass: 662.07
• IUPAC Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-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/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C32H24ClFN4O3S3/c1-19(29(39)38-32-37-27(18-43-32)28-11-6-16-42-28)44-22-14-12-21(13-15-22)35-31(41)26(17-23-24(33)9-5-10-25(23)34)36-30(40)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b26-17-
• InChIKey: KRSHQABZZHAINM-ONUIUJJFSA-N
• XLogP: 8.19
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.22
LogP ≤ 5	8.19
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-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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 22191299) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2cccs2)cs1.

What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-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 KRSHQABZZHAINM-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H24ClFN4O3S3/c1-19(29(39)38-32-37-27(18-43-32)28-11-6-16-42-28)44-22-14-12-21(13-15-22)35-31(41)26(17-23-24(33)9-5-10-25(23)34)36-30(40)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b26-17-.

What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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 663.22 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-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 22191299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).