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

C23H17ClN2O4S — CID 135538223

IUPAC2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1C
InChIInChI=1S/C23H17ClN2O4S/c1-12-3-5-15(9-13(12)2)25-23-26-21(27)20(31-23)11-16-6-8-19(30-16)14-4-7-18(24)17(10-14)22(28)29/h3-11H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyJGYDCAIHJGRPAB-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.81
Rot. Bonds4

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

2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 135538223) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID135538223
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1C
InChIInChI=1S/C23H17ClN2O4S/c1-12-3-5-15(9-13(12)2)25-23-26-21(27)20(31-23)11-16-6-8-19(30-16)14-4-7-18(24)17(10-14)22(28)29/h3-11H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyJGYDCAIHJGRPAB-UHFFFAOYSA-N
XLogP5.81
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728
2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137034456
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-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 136825987
2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135779775
4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 136661705
2-chloro-5-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135635238
(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020134
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137059963
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137130299
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 135538223) is 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(/N=C2\NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)S2)cc1C.
What is the InChIKey of 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is JGYDCAIHJGRPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-12-3-5-15(9-13(12)2)25-23-26-21(27)20(31-23)11-16-6-8-19(30-16)14-4-7-18(24)17(10-14)22(28)29/h3-11H,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 452.92 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 135538223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).