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

C14H16N2O4S — CID 51566677

IUPAC3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc(N[C@H]2SC(=O)N(CCC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C14H16N2O4S/c1-8-3-4-10(9(2)7-8)15-12-13(19)16(14(20)21-12)6-5-11(17)18/h3-4,7,12,15H,5-6H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyQLKUWBFIBXAOGZ-LBPRGKRZSA-N
MW308.36 g/mol
LogP2.21
Rot. Bonds5

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

3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 51566677) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID51566677
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc(N[C@H]2SC(=O)N(CCC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C14H16N2O4S/c1-8-3-4-10(9(2)7-8)15-12-13(19)16(14(20)21-12)6-5-11(17)18/h3-4,7,12,15H,5-6H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyQLKUWBFIBXAOGZ-LBPRGKRZSA-N
XLogP2.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(2,4-dimethylanilino)-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 41024058
2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2049934
(5R)-3-(2-chloroethyl)-5-(2-methylanilino)-1,3-thiazolidine-2,4-dione
CID 42416059
5-(2,4-dimethylanilino)-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 16643915
3-[5-(3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 144762956
2-[(5R)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049927
2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
N-(2,4-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11893479
N-(2,4-dimethylphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214194
N-(2,4-dimethylphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033884
3-[5-(2,4-dimethylphenyl)-3-oxo-1,4-thiazin-4-yl]propanoic acid
CID 82058283
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 51566677) is 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc(N[C@H]2SC(=O)N(CCC(=O)O)C2=O)c(C)c1.
What is the InChIKey of 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is QLKUWBFIBXAOGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8-3-4-10(9(2)7-8)15-12-13(19)16(14(20)21-12)6-5-11(17)18/h3-4,7,12,15H,5-6H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 51566677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).