5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid

C13H14N2O5S — CID 61406074

IUPAC5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
SMILESO=C(CCN1CCSC1=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H14N2O5S/c16-8-1-2-10(9(7-8)12(18)19)14-11(17)3-4-15-5-6-21-13(15)20/h1-2,7,16H,3-6H2,(H,14,17)(H,18,19)
InChIKeyHHTVJEMSJHZDPM-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.59
Rot. Bonds5

About 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid

5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid (PubChem CID 61406074) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
PubChem CID61406074
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
SMILESO=C(CCN1CCSC1=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H14N2O5S/c16-8-1-2-10(9(7-8)12(18)19)14-11(17)3-4-15-5-6-21-13(15)20/h1-2,7,16H,3-6H2,(H,14,17)(H,18,19)
InChIKeyHHTVJEMSJHZDPM-UHFFFAOYSA-N
XLogP1.59
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
CID 43358194
N-(2-methoxyphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093399
N-[4-acetamido-2-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46696387
N-(3,5-difluorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18102547
N-[2,6-di(propan-2-yl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 9243763
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093579
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N-[4-(hydroxymethyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 64795223
N-(3-chlorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17487300
N-[2-(difluoromethoxy)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093501
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid (CID 61406074) is 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid is O=C(CCN1CCSC1=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid?
The InChIKey is HHTVJEMSJHZDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-8-1-2-10(9(7-8)12(18)19)14-11(17)3-4-15-5-6-21-13(15)20/h1-2,7,16H,3-6H2,(H,14,17)(H,18,19).
What are the key properties of 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid?
5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid has a molecular weight of 310.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 61406074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).