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

C19H16N2O4S — CID 135523034

IUPAC4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCOc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C19H16N2O4S/c1-2-25-15-6-4-3-5-14(15)20-19-21-17(22)16(26-19)11-12-7-9-13(10-8-12)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyVBRDRSRWONVVJV-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.68
Rot. Bonds5

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

4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135523034) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135523034
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCOc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C19H16N2O4S/c1-2-25-15-6-4-3-5-14(15)20-19-21-17(22)16(26-19)11-12-7-9-13(10-8-12)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyVBRDRSRWONVVJV-UHFFFAOYSA-N
XLogP3.68
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.68
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

4-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135955260
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135555411
(5Z)-2-(2-ethoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135603002
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135526303
2-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135483203
5-benzylidene-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486652
4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135483130
3-[[5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483260
4-[[2-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137034602

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135523034) is 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CCOc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is VBRDRSRWONVVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-2-25-15-6-4-3-5-14(15)20-19-21-17(22)16(26-19)11-12-7-9-13(10-8-12)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 368.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135523034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).