4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H14N2O4S — CID 135948029

IUPAC4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1cc(O)ccc1/N=C1/NC(=O)/C(=C\c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C18H14N2O4S/c1-10-8-13(21)6-7-14(10)19-18-20-16(22)15(25-18)9-11-2-4-12(5-3-11)17(23)24/h2-9,21H,1H3,(H,23,24)(H,19,20,22)/b15-9+
InChIKeyOQDOFAXRQIKQIG-OQLLNIDSSA-N
MW354.39 g/mol
LogP3.29
Rot. Bonds3

About 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135948029) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135948029
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1cc(O)ccc1/N=C1/NC(=O)/C(=C\c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C18H14N2O4S/c1-10-8-13(21)6-7-14(10)19-18-20-16(22)15(25-18)9-11-2-4-12(5-3-11)17(23)24/h2-9,21H,1H3,(H,23,24)(H,19,20,22)/b15-9+
InChIKeyOQDOFAXRQIKQIG-OQLLNIDSSA-N
XLogP3.29
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.29
H-Bond Donors ≤ 53
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-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135593739
3-[[5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483162
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824
3-[[5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483260
4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135483130
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]imino-1,3-thiazolidin-4-one
CID 137165922
2-[2-ethoxy-4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941677
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013
3-[3-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948143
4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135955260
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044081

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135948029) is 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is Cc1cc(O)ccc1/N=C1/NC(=O)/C(=C\c2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is OQDOFAXRQIKQIG-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-10-8-13(21)6-7-14(10)19-18-20-16(22)15(25-18)9-11-2-4-12(5-3-11)17(23)24/h2-9,21H,1H3,(H,23,24)(H,19,20,22)/b15-9+.
What are the key properties of 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 354.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135948029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).