2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid

C9H12N2O3S — CID 12831789

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid
SMILESCC(C)(C)c1csc(NC(=O)C(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-9(2,3)5-4-15-8(10-5)11-6(12)7(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyAKFDQGIFVDCRIM-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.46
Rot. Bonds1

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid

2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid (PubChem CID 12831789) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid
PubChem CID12831789
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid
SMILESCC(C)(C)c1csc(NC(=O)C(=O)O)n1
InChIInChI=1S/C9H12N2O3S/c1-9(2,3)5-4-15-8(10-5)11-6(12)7(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyAKFDQGIFVDCRIM-UHFFFAOYSA-N
XLogP1.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid (CID 12831789) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid is CC(C)(C)c1csc(NC(=O)C(=O)O)n1.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
The InChIKey is AKFDQGIFVDCRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-9(2,3)5-4-15-8(10-5)11-6(12)7(13)14/h4H,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid has a molecular weight of 228.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 12831789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).