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

C18H14N2O4S — CID 135955260

IUPAC4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C18H14N2O4S/c1-24-14-5-3-2-4-13(14)19-18-20-16(21)15(25-18)10-11-6-8-12(9-7-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/b15-10+
InChIKeyOGIKXCGNVMMJHN-XNTDXEJSSA-N
MW354.39 g/mol
LogP3.29
Rot. Bonds4

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

4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135955260) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135955260
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C18H14N2O4S/c1-24-14-5-3-2-4-13(14)19-18-20-16(21)15(25-18)10-11-6-8-12(9-7-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/b15-10+
InChIKeyOGIKXCGNVMMJHN-XNTDXEJSSA-N
XLogP3.29
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

5-benzylidene-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486652
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034
4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135483130
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013
2-(2-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486739
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733
methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135497528
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
2-(2-fluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486755
4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948029

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135955260) is 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is OGIKXCGNVMMJHN-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-24-14-5-3-2-4-13(14)19-18-20-16(21)15(25-18)10-11-6-8-12(9-7-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/b15-10+.
What are the key properties of 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 354.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135955260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).