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

C23H16Cl2N2O4S — CID 4765807

IUPAC4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)20(32-23(27)26-15-6-3-13(4-7-15)22(29)30)12-16-8-10-19(31-16)17-9-5-14(24)11-18(17)25/h3-12H,2H2,1H3,(H,29,30)/b20-12?,26-23-
InChIKeyZXNSNSDTCQZRRX-FERUUYQASA-N
MW487.36 g/mol
LogP6.58
Rot. Bonds5

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

4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4765807) has the molecular formula C23H16Cl2N2O4S and a molecular weight of 487.36 g/mol. Its IUPAC name is 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID4765807
Molecular FormulaC23H16Cl2N2O4S
Molecular Weight487.36 g/mol
Exact Mass486.02
IUPAC Name4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)20(32-23(27)26-15-6-3-13(4-7-15)22(29)30)12-16-8-10-19(31-16)17-9-5-14(24)11-18(17)25/h3-12H,2H2,1H3,(H,29,30)/b20-12?,26-23-
InChIKeyZXNSNSDTCQZRRX-FERUUYQASA-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'}

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Related Compounds

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
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
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
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
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126242644
(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126021093
5-[5-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126027342
4-[[5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765699
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
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126246683
4-[[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765810

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4765807) is 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ZXNSNSDTCQZRRX-FERUUYQASA-N. The full InChI is InChI=1S/C23H16Cl2N2O4S/c1-2-27-21(28)20(32-23(27)26-15-6-3-13(4-7-15)22(29)30)12-16-8-10-19(31-16)17-9-5-14(24)11-18(17)25/h3-12H,2H2,1H3,(H,29,30)/b20-12?,26-23-.
What are the key properties of 4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[[5-(2,4-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-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4765807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).