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

C19H16N2O5S — CID 135483130

IUPAC4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccc(/N=C2/NC(=O)C(=Cc3ccc(C(=O)O)cc3)S2)c(OC)c1
InChIInChI=1S/C19H16N2O5S/c1-25-13-7-8-14(15(10-13)26-2)20-19-21-17(22)16(27-19)9-11-3-5-12(6-4-11)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyLTVNZEDOMJVZLF-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.29
Rot. Bonds5

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

4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135483130) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135483130
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccc(/N=C2/NC(=O)C(=Cc3ccc(C(=O)O)cc3)S2)c(OC)c1
InChIInChI=1S/C19H16N2O5S/c1-25-13-7-8-14(15(10-13)26-2)20-19-21-17(22)16(27-19)9-11-3-5-12(6-4-11)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyLTVNZEDOMJVZLF-UHFFFAOYSA-N
XLogP3.29
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2,4-dimethoxyphenyl)imino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135482873
4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135955260
2-(2,4-dimethoxyphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135482900
(5Z)-2-(2,4-dimethoxyphenyl)imino-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135834922
5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135536014
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034
4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948029
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137119004
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522740
(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2,4-dimethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135834936
5-benzylidene-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486652
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135483130) is 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is COc1ccc(/N=C2/NC(=O)C(=Cc3ccc(C(=O)O)cc3)S2)c(OC)c1.
What is the InChIKey of 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is LTVNZEDOMJVZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-25-13-7-8-14(15(10-13)26-2)20-19-21-17(22)16(27-19)9-11-3-5-12(6-4-11)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 384.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135483130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).