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

C37H26Cl2N4O3S3 — CID 22191659

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

N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22191659) has the molecular formula C37H26Cl2N4O3S3 and a molecular weight of 741.75 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-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-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22191659
• Molecular Formula: C37H26Cl2N4O3S3
• Molecular Weight: 741.75 g/mol
• Exact Mass: 740.05
• IUPAC Name: N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3cccs3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H26Cl2N4O3S3/c38-26-14-13-25(29(39)21-26)20-30(41-34(44)24-10-5-2-6-11-24)35(45)40-27-15-17-28(18-16-27)49-33(23-8-3-1-4-9-23)36(46)43-37-42-31(22-48-37)32-12-7-19-47-32/h1-22,33H,(H,40,45)(H,41,44)(H,42,43,46)/b30-20-
• InChIKey: XVEYAVOWXMFBID-COEJQBHMSA-N
• XLogP: 10.06
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.75
LogP ≤ 5	10.06
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-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-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-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22191659) is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-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-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-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-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3cccs3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

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

The InChIKey is XVEYAVOWXMFBID-COEJQBHMSA-N. The full InChI is InChI=1S/C37H26Cl2N4O3S3/c38-26-14-13-25(29(39)21-26)20-30(41-34(44)24-10-5-2-6-11-24)35(45)40-27-15-17-28(18-16-27)49-33(23-8-3-1-4-9-23)36(46)43-37-42-31(22-48-37)32-12-7-19-47-32/h1-22,33H,(H,40,45)(H,41,44)(H,42,43,46)/b30-20-.

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

N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 741.75 g/mol, XLogP of 10.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).