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

C23H16Cl2N2O4S — CID 6207969

IUPAC4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)19(32-23(27)26-14-8-6-13(7-9-14)22(29)30)12-15-10-11-18(31-15)16-4-3-5-17(24)20(16)25/h3-12H,2H2,1H3,(H,29,30)/b19-12+,26-23-
InChIKeyDZXIJJLWDKLPJF-FXDVSAFYSA-N
MW487.36 g/mol
LogP6.58
Rot. Bonds5

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

4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6207969) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID6207969
Molecular FormulaC23H16Cl2N2O4S
Molecular Weight487.36 g/mol
Exact Mass486.02
IUPAC Name4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)19(32-23(27)26-14-8-6-13(7-9-14)22(29)30)12-15-10-11-18(31-15)16-4-3-5-17(24)20(16)25/h3-12H,2H2,1H3,(H,29,30)/b19-12+,26-23-
InChIKeyDZXIJJLWDKLPJF-FXDVSAFYSA-N
XLogP6.58
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765807
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6533417
3-[[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228050
4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062361
3-[5-[(E)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6310826
4-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6534495
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 126163262
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218535
2-[5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3099532
4-[5-[(Z)-[3-(2-methylsulfanylethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 177372469
3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208703

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6207969) is 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is DZXIJJLWDKLPJF-FXDVSAFYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)19(32-23(27)26-14-8-6-13(7-9-14)22(29)30)12-15-10-11-18(31-15)16-4-3-5-17(24)20(16)25/h3-12H,2H2,1H3,(H,29,30)/b19-12+,26-23-.
What are the key properties of 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 487.36 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6207969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).