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

C12H12N2O3S — CID 2052594

IUPAC3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESCCN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-2-14-10(15)7-18-12(14)13-9-5-3-4-8(6-9)11(16)17/h3-6H,2,7H2,1H3,(H,16,17)/b13-12-
InChIKeyLXICUSMHTMYZAS-SEYXRHQNSA-N
MW264.31 g/mol
LogP1.97
Rot. Bonds3

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

3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (PubChem CID 2052594) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
PubChem CID2052594
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESCCN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-2-14-10(15)7-18-12(14)13-9-5-3-4-8(6-9)11(16)17/h3-6H,2,7H2,1H3,(H,16,17)/b13-12-
InChIKeyLXICUSMHTMYZAS-SEYXRHQNSA-N
XLogP1.97
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-((3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid
CID 1354855
3-(2-(4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl)acetamido)benzoic acid
CID 2999097
3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135410707
3-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443214
3-({3-Ethyl-2-[(Z)-ethylimino]-4-oxo-[1,3]thiazinane-6-carbonyl}-amino)-benzoic acid
CID 649595
3-{[(2E,5Z)-5-(4-hydroxybenzylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 1854503
(E)-4-((3-allyl-5-(3-methylbenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2841538
3-((E)-((Z)-5-(4-(dimethylamino)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 7479510
3-((z)-((z)-5-(4-Fluorobenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 18846250
3-[[(5Z)-3-ethyl-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846293

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The IUPAC name of 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (CID 2052594) is 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.
What is the SMILES notation for 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The canonical SMILES for 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is CCN1C(=O)CS/C1=N\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The InChIKey is LXICUSMHTMYZAS-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-14-10(15)7-18-12(14)13-9-5-3-4-8(6-9)11(16)17/h3-6H,2,7H2,1H3,(H,16,17)/b13-12-.
What are the key properties of 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 2052594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).