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

C10H11F3N2O4S — CID 60870139

IUPAC3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-5-7(9(17)18)8(20-15-5)14-6(16)2-3-19-4-10(11,12)13/h2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyPNNLTIWVHOGALB-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.06
Rot. Bonds6

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

3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60870139) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID60870139
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O4S/c1-5-7(9(17)18)8(20-15-5)14-6(16)2-3-19-4-10(11,12)13/h2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyPNNLTIWVHOGALB-UHFFFAOYSA-N
XLogP2.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.06
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 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid (CID 60870139) is 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CCOCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is PNNLTIWVHOGALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-5-7(9(17)18)8(20-15-5)14-6(16)2-3-19-4-10(11,12)13/h2-4H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60870139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).