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

C12H12N2O4S — CID 2771084

IUPAC2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)
InChIKeyADTBADZKVHGQJQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.51
Rot. Bonds4

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

2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2771084) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2771084
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16)
InChIKeyADTBADZKVHGQJQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 2771084) is 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(NC2SC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ADTBADZKVHGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)13-10-11(17)14(6-9(15)16)12(18)19-10/h2-5,10,13H,6H2,1H3,(H,15,16).
What are the key properties of 2-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-(4-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-[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2771084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).