ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C27H21Cl2FN2O4S — CID 4764570

About ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4764570) has the molecular formula C27H21Cl2FN2O4S and a molecular weight of 559.45 g/mol. Its IUPAC name is ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4764570
• Molecular Formula: C27H21Cl2FN2O4S
• Molecular Weight: 559.45 g/mol
• Exact Mass: 558.06
• IUPAC Name: ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/SC(=Cc3cc(Cl)c(OCc4ccc(F)cc4)c(Cl)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H21Cl2FN2O4S/c1-3-35-26(34)18-6-10-20(11-7-18)31-27-32(2)25(33)23(37-27)14-17-12-21(28)24(22(29)13-17)36-15-16-4-8-19(30)9-5-16/h4-14H,3,15H2,1-2H3/b23-14?,31-27+
• InChIKey: DCTBUPLCMUFUAA-WHOAFKQBSA-N
• XLogP: 7.12
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	7.12
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-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4764570) is ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/SC(=Cc3cc(Cl)c(OCc4ccc(F)cc4)c(Cl)c3)C(=O)N2C)cc1.

What is the InChIKey of ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is DCTBUPLCMUFUAA-WHOAFKQBSA-N. The full InChI is InChI=1S/C27H21Cl2FN2O4S/c1-3-35-26(34)18-6-10-20(11-7-18)31-27-32(2)25(33)23(37-27)14-17-12-21(28)24(22(29)13-17)36-15-16-4-8-19(30)9-5-16/h4-14H,3,15H2,1-2H3/b23-14?,31-27+.

What are the key properties of ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 559.45 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4764570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).