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

C23H18N2O4S — CID 137172166

IUPAC4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C)c(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)c1
InChIInChI=1S/C23H18N2O4S/c1-13-3-4-14(2)18(11-13)24-23-25-21(26)20(30-23)12-17-9-10-19(29-17)15-5-7-16(8-6-15)22(27)28/h3-12H,1-2H3,(H,27,28)(H,24,25,26)/b20-12-
InChIKeyPPGLRDGWCOXDEY-NDENLUEZSA-N
MW418.47 g/mol
LogP5.15
Rot. Bonds4

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

4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 137172166) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID137172166
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C)c(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)c1
InChIInChI=1S/C23H18N2O4S/c1-13-3-4-14(2)18(11-13)24-23-25-21(26)20(30-23)12-17-9-10-19(29-17)15-5-7-16(8-6-15)22(27)28/h3-12H,1-2H3,(H,27,28)(H,24,25,26)/b20-12-
InChIKeyPPGLRDGWCOXDEY-NDENLUEZSA-N
XLogP5.15
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.15
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

(5E)-2-(2,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135404484
3-[5-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135508984
(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137089491
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089507
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050671
4-[[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135833020
2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135469403
(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135508983
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135538223
2-[5-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137118209
methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 137121233

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 137172166) is 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(C)c(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)c1.
What is the InChIKey of 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is PPGLRDGWCOXDEY-NDENLUEZSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-13-3-4-14(2)18(11-13)24-23-25-21(26)20(30-23)12-17-9-10-19(29-17)15-5-7-16(8-6-15)22(27)28/h3-12H,1-2H3,(H,27,28)(H,24,25,26)/b20-12-.
What are the key properties of 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 137172166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).