ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C22H18Cl2N2O3S — CID 3626060

About ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 3626060) has the molecular formula C22H18Cl2N2O3S and a molecular weight of 461.37 g/mol. Its IUPAC name is ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 3626060
• Molecular Formula: C22H18Cl2N2O3S
• Molecular Weight: 461.37 g/mol
• Exact Mass: 460.04
• IUPAC Name: ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)C(C#N)=C1SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(C)cc1
• InChI: InChI=1S/C22H18Cl2N2O3S/c1-3-29-22(28)17(12-25)21-26(16-8-4-13(2)5-9-16)20(27)19(30-21)10-14-6-7-15(23)11-18(14)24/h4-9,11,19H,3,10H2,1-2H3
• InChIKey: BZOWRJSFLOHFJE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 3626060) is ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C(C#N)=C1SC(Cc2ccc(Cl)cc2Cl)C(=O)N1c1ccc(C)cc1.

What is the InChIKey of ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is BZOWRJSFLOHFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S/c1-3-29-22(28)17(12-25)21-26(16-8-4-13(2)5-9-16)20(27)19(30-21)10-14-6-7-15(23)11-18(14)24/h4-9,11,19H,3,10H2,1-2H3.

What are the key properties of ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 461.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 3626060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).