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

C33H28N4O4S3 — CID 22192181

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

N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22192181) has the molecular formula C33H28N4O4S3 and a molecular weight of 640.81 g/mol. Its IUPAC name is N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22192181
• Molecular Formula: C33H28N4O4S3
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.13
• IUPAC Name: N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3cccs3)cs2)cc1
• InChI: InChI=1S/C33H28N4O4S3/c1-2-41-28-12-7-6-11-23(28)19-26(35-31(39)22-9-4-3-5-10-22)32(40)34-24-14-16-25(17-15-24)43-21-30(38)37-33-36-27(20-44-33)29-13-8-18-42-29/h3-20H,2,21H2,1H3,(H,34,40)(H,35,39)(H,36,37,38)/b26-19-
• InChIKey: NWXROJKSGMLZNU-XHPQRKPJSA-N
• XLogP: 7.41
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22192181) is N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3cccs3)cs2)cc1.

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

The InChIKey is NWXROJKSGMLZNU-XHPQRKPJSA-N. The full InChI is InChI=1S/C33H28N4O4S3/c1-2-41-28-12-7-6-11-23(28)19-26(35-31(39)22-9-4-3-5-10-22)32(40)34-24-14-16-25(17-15-24)43-21-30(38)37-33-36-27(20-44-33)29-13-8-18-42-29/h3-20H,2,21H2,1H3,(H,34,40)(H,35,39)(H,36,37,38)/b26-19-.

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

N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 640.81 g/mol, XLogP of 7.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).