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

C10H8N2O3S — CID 135410707

IUPAC3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESO=C1CS/C(=N\c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-2-6(4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyHTKXUEDHHKANNP-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.24
Rot. Bonds2

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

3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (PubChem CID 135410707) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
PubChem CID135410707
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
SMILESO=C1CS/C(=N\c2cccc(C(=O)O)c2)N1
InChIInChI=1S/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-2-6(4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyHTKXUEDHHKANNP-UHFFFAOYSA-N
XLogP1.24
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
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
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
3-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443214
ethyl 4-{[(2Z)-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoate
CID 135466633
4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135468531
3-Guanidinobenzoic acid
CID 506071
3-((z)-((z)-5-(4-Fluorobenzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 18846250
4-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443216
3-Guanidino-4-(methylsulfinylmethyl)benzoic acid
CID 506099

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The IUPAC name of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid (CID 135410707) is 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The canonical SMILES for 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is O=C1CS/C(=N\c2cccc(C(=O)O)c2)N1.
What is the InChIKey of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
The InChIKey is HTKXUEDHHKANNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-2-6(4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid?
3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 135410707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).