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

C19H16N2O4S — CID 135523492

IUPAC2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1ccc(C=C2S/C(=N\c3ccccc3C(=O)O)NC2=O)cc1
InChIInChI=1S/C19H16N2O4S/c1-2-25-13-9-7-12(8-10-13)11-16-17(22)21-19(26-16)20-15-6-4-3-5-14(15)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyDAPNJRFGEXJYKM-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.68
Rot. Bonds5

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

2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135523492) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135523492
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCOc1ccc(C=C2S/C(=N\c3ccccc3C(=O)O)NC2=O)cc1
InChIInChI=1S/C19H16N2O4S/c1-2-25-13-9-7-12(8-10-13)11-16-17(22)21-19(26-16)20-15-6-4-3-5-14(15)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyDAPNJRFGEXJYKM-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

2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135941379
2-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135483203
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
(5Z)-2-(2-fluorophenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162394
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135708558
(5Z)-2-(2-ethoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135603002
2-[[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522742
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522740
2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135526303
methyl 2-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834801

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135523492) is 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1ccc(C=C2S/C(=N\c3ccccc3C(=O)O)NC2=O)cc1.
What is the InChIKey of 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is DAPNJRFGEXJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-2-25-13-9-7-12(8-10-13)11-16-17(22)21-19(26-16)20-15-6-4-3-5-14(15)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]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 2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135523492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).