N-[(Z)-1-(2,6-dichlorophenyl)-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

C31H22Cl2N4O3S3 — CID 22191695

About N-[(Z)-1-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 22191695) has the molecular formula C31H22Cl2N4O3S3 and a molecular weight of 665.65 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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: 22191695
• Molecular Formula: C31H22Cl2N4O3S3
• Molecular Weight: 665.65 g/mol
• Exact Mass: 664.02
• IUPAC Name: N-[(Z)-1-(2,6-dichlorophenyl)-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: O=C(CSc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C31H22Cl2N4O3S3/c32-23-8-4-9-24(33)22(23)16-25(35-29(39)19-6-2-1-3-7-19)30(40)34-20-11-13-21(14-12-20)42-18-28(38)37-31-36-26(17-43-31)27-10-5-15-41-27/h1-17H,18H2,(H,34,40)(H,35,39)(H,36,37,38)/b25-16-
• InChIKey: QHUYVTCVZHWAPF-XYGWBWBKSA-N
• XLogP: 8.32
• 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	665.65
LogP ≤ 5	8.32
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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 22191695) is N-[(Z)-1-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 O=C(CSc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)Nc1nc(-c2cccs2)cs1.

What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-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 QHUYVTCVZHWAPF-XYGWBWBKSA-N. The full InChI is InChI=1S/C31H22Cl2N4O3S3/c32-23-8-4-9-24(33)22(23)16-25(35-29(39)19-6-2-1-3-7-19)30(40)34-20-11-13-21(14-12-20)42-18-28(38)37-31-36-26(17-43-31)27-10-5-15-41-27/h1-17H,18H2,(H,34,40)(H,35,39)(H,36,37,38)/b25-16-.

What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 665.65 g/mol, XLogP of 8.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,6-dichlorophenyl)-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 22191695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).