4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid

C11H13F3N2O4S — CID 63628988

IUPAC4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6-9(10(18)19)21-8(16-6)4-15-7(17)2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyGSTAKNYVERKBIA-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.73
Rot. Bonds7

About 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63628988) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63628988
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6-9(10(18)19)21-8(16-6)4-15-7(17)2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyGSTAKNYVERKBIA-UHFFFAOYSA-N
XLogP1.73
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid (CID 63628988) is 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CCOCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GSTAKNYVERKBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-6-9(10(18)19)21-8(16-6)4-15-7(17)2-3-20-5-11(12,13)14/h2-5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63628988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).