ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C24H18Cl2N2O4S — CID 6208084

About ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6208084) has the molecular formula C24H18Cl2N2O4S and a molecular weight of 501.39 g/mol. Its IUPAC name is ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6208084
• Molecular Formula: C24H18Cl2N2O4S
• Molecular Weight: 501.39 g/mol
• Exact Mass: 500.04
• IUPAC Name: ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C(=O)N2C)cc1
• InChI: InChI=1S/C24H18Cl2N2O4S/c1-3-31-23(30)14-4-7-16(8-5-14)27-24-28(2)22(29)21(33-24)13-17-9-11-20(32-17)18-10-6-15(25)12-19(18)26/h4-13H,3H2,1-2H3/b21-13+,27-24-
• InChIKey: BLPPHEQSPLRLRQ-CIFGJUBISA-N
• XLogP: 6.66
• TPSA: 72.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6208084) is ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)C(=O)N2C)cc1.

What is the InChIKey of ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is BLPPHEQSPLRLRQ-CIFGJUBISA-N. The full InChI is InChI=1S/C24H18Cl2N2O4S/c1-3-31-23(30)14-4-7-16(8-5-14)27-24-28(2)22(29)21(33-24)13-17-9-11-20(32-17)18-10-6-15(25)12-19(18)26/h4-13H,3H2,1-2H3/b21-13+,27-24-.

What are the key properties of ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 501.39 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6208084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).