2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H14N2O4S — CID 158546333

IUPAC2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H14N2O4S/c1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18/h6H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyXZQBLYPMSMWJHR-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.22
Rot. Bonds6

About 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158546333) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID158546333
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H14N2O4S/c1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18/h6H,2-5H2,1H3,(H,13,16)(H,17,18)
InChIKeyXZQBLYPMSMWJHR-UHFFFAOYSA-N
XLogP1.22
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 158546333) is 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XZQBLYPMSMWJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-12(2-3-12)8(15)4-9(16)13-5-10-14-7(6-19-10)11(17)18/h6H,2-5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158546333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).