2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

C21H13ClN2O4S — CID 135779775

IUPAC2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C21H13ClN2O4S/c22-16-10-12(6-8-15(16)20(26)27)17-9-7-14(28-17)11-18-19(25)24-21(29-18)23-13-4-2-1-3-5-13/h1-11H,(H,26,27)(H,23,24,25)/b18-11+
InChIKeyLCDXQIZGDCWXSD-WOJGMQOQSA-N
MW424.87 g/mol
LogP5.19
Rot. Bonds4

About 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 135779775) has the molecular formula C21H13ClN2O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID135779775
Molecular FormulaC21H13ClN2O4S
Molecular Weight424.87 g/mol
Exact Mass424.03
IUPAC Name2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C21H13ClN2O4S/c22-16-10-12(6-8-15(16)20(26)27)17-9-7-14(28-17)11-18-19(25)24-21(29-18)23-13-4-2-1-3-5-13/h1-11H,(H,26,27)(H,23,24,25)/b18-11+
InChIKeyLCDXQIZGDCWXSD-WOJGMQOQSA-N
XLogP5.19
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.87
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 137044130
2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137034456
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135512915
3-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135628756
2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135538223
4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 136661705
2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834489
5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834584
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135451147
5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135480912
2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137050945
2-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 135779775) is 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1.
What is the InChIKey of 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is LCDXQIZGDCWXSD-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H13ClN2O4S/c22-16-10-12(6-8-15(16)20(26)27)17-9-7-14(28-17)11-18-19(25)24-21(29-18)23-13-4-2-1-3-5-13/h1-11H,(H,26,27)(H,23,24,25)/b18-11+.
What are the key properties of 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 424.87 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 135779775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).