methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C19H13Cl2NO4S — CID 124664489

About methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 124664489) has the molecular formula C19H13Cl2NO4S and a molecular weight of 422.29 g/mol. Its IUPAC name is methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 124664489
• Molecular Formula: C19H13Cl2NO4S
• Molecular Weight: 422.29 g/mol
• Exact Mass: 420.99
• IUPAC Name: methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C19H13Cl2NO4S/c1-26-18(24)12-4-2-11(3-5-12)8-16-17(23)22(19(25)27-16)10-13-6-7-14(20)9-15(13)21/h2-9H,10H2,1H3/b16-8+
• InChIKey: YJBVCIOYRATJAM-LZYBPNLTSA-N
• XLogP: 5.02
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.29
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 124664489) is methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is YJBVCIOYRATJAM-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H13Cl2NO4S/c1-26-18(24)12-4-2-11(3-5-12)8-16-17(23)22(19(25)27-16)10-13-6-7-14(20)9-15(13)21/h2-9H,10H2,1H3/b16-8+.

What are the key properties of methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 422.29 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 124664489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).