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

C12H12N2O4S — CID 2049934

IUPAC2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cccc(N[C@H]2SC(=O)N(CC(=O)O)C2=O)c1
InChIInChI=1S/C12H12N2O4S/c1-7-3-2-4-8(5-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyHGYGLRGVFZYNCQ-JTQLQIEISA-N
MW280.31 g/mol
LogP1.51
Rot. Bonds4

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

2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2049934) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2049934
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cccc(N[C@H]2SC(=O)N(CC(=O)O)C2=O)c1
InChIInChI=1S/C12H12N2O4S/c1-7-3-2-4-8(5-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyHGYGLRGVFZYNCQ-JTQLQIEISA-N
XLogP1.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.51
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

(5R)-3-butyl-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 7195463
5-(4-methylanilino)-3-[2-(3-methylanilino)ethyl]-1,3-thiazolidine-2,4-dione
CID 16643925
2-[(5S)-5-(4-fluoroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 42504065
2-[5-(4-chloroanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 4891684
5-(3-methylanilino)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3730963
2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2049929
(5S)-3-(4-fluorophenyl)-5-(3-methylanilino)-1,3-thiazolidine-2,4-dione
CID 42415968
ethyl 2-[(5S)-5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7162198
3-[(5S)-5-(2,4-dimethylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 51566677
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
5-anilino-3-(2-anilinoethyl)-1,3-thiazolidine-2,4-dione
CID 16643928

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 2049934) is 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Cc1cccc(N[C@H]2SC(=O)N(CC(=O)O)C2=O)c1.
What is the InChIKey of 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is HGYGLRGVFZYNCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7-3-2-4-8(5-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-(3-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2049934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).