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

C33H26ClFN4O3S3 — CID 19302042

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

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19302042) has the molecular formula C33H26ClFN4O3S3 and a molecular weight of 677.25 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19302042
• Molecular Formula: C33H26ClFN4O3S3
• Molecular Weight: 677.25 g/mol
• Exact Mass: 676.08
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C33H26ClFN4O3S3/c1-2-28(32(42)39-33-38-27(19-44-33)29-15-8-16-43-29)45-22-12-6-11-21(17-22)36-31(41)26(18-23-24(34)13-7-14-25(23)35)37-30(40)20-9-4-3-5-10-20/h3-19,28H,2H2,1H3,(H,36,41)(H,37,40)(H,38,39,42)/b26-18+
• InChIKey: VKFOZFDRXZHNFI-NLRVBDNBSA-N
• XLogP: 8.58
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.25
LogP ≤ 5	8.58
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-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19302042) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccs2)cs1.

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

The InChIKey is VKFOZFDRXZHNFI-NLRVBDNBSA-N. The full InChI is InChI=1S/C33H26ClFN4O3S3/c1-2-28(32(42)39-33-38-27(19-44-33)29-15-8-16-43-29)45-22-12-6-11-21(17-22)36-31(41)26(18-23-24(34)13-7-14-25(23)35)37-30(40)20-9-4-3-5-10-20/h3-19,28H,2H2,1H3,(H,36,41)(H,37,40)(H,38,39,42)/b26-18+.

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

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 677.25 g/mol, XLogP of 8.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).