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

C12H12N2O4S — CID 658714

IUPAC2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)14(6-9(15)16)11-10(17)13-12(18)19-11/h2-5,11H,6H2,1H3,(H,15,16)(H,13,17,18)
InChIKeyGXHNVKMHIPKMAK-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.20
Rot. Bonds4

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

2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid (PubChem CID 658714) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid
PubChem CID658714
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2SC(=O)NC2=O)cc1
InChIInChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)14(6-9(15)16)11-10(17)13-12(18)19-11/h2-5,11H,6H2,1H3,(H,15,16)(H,13,17,18)
InChIKeyGXHNVKMHIPKMAK-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid (CID 658714) is 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)C2SC(=O)NC2=O)cc1.
What is the InChIKey of 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid?
The InChIKey is GXHNVKMHIPKMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7-2-4-8(5-3-7)14(6-9(15)16)11-10(17)13-12(18)19-11/h2-5,11H,6H2,1H3,(H,15,16)(H,13,17,18).
What are the key properties of 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid?
2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid has a molecular weight of 280.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2,4-dioxo-1,3-thiazolidin-5-yl)-4-methylanilino)acetic acid is sourced from PubChem (CID 658714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).