2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid

C13H13NO4S — CID 51859647

IUPAC2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1cccc(N2C(=O)S[C@@H](CC(=O)O)C2=O)c1C
InChIInChI=1S/C13H13NO4S/c1-7-4-3-5-9(8(7)2)14-12(17)10(6-11(15)16)19-13(14)18/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDKDBGYGCFZCRAL-JTQLQIEISA-N
MW279.32 g/mol
LogP2.35
Rot. Bonds3

About 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid

2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 51859647) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID51859647
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1cccc(N2C(=O)S[C@@H](CC(=O)O)C2=O)c1C
InChIInChI=1S/C13H13NO4S/c1-7-4-3-5-9(8(7)2)14-12(17)10(6-11(15)16)19-13(14)18/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDKDBGYGCFZCRAL-JTQLQIEISA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S)-3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
CID 51859703
2-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 27404765
2-[[2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 18892114
3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 43863862
2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863799
(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6550139
(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100876852
2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 43864016
5-(N-ethylanilino)-3-(2-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 16643922
2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid
CID 82346513
2-[(2E)-2-[(E)-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)methylidenehydrazinylidene]-3-naphthalen-1-yl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 177381511
2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid (CID 51859647) is 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid is Cc1cccc(N2C(=O)S[C@@H](CC(=O)O)C2=O)c1C.
What is the InChIKey of 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is DKDBGYGCFZCRAL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO4S/c1-7-4-3-5-9(8(7)2)14-12(17)10(6-11(15)16)19-13(14)18/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 51859647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).