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

C11H13F3N2O4S — CID 79397796

IUPAC3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6-8(10(18)19)9(21-15-6)16(2)7(17)3-4-20-5-11(12,13)14/h3-5H2,1-2H3,(H,18,19)
InChIKeyXUVFMBLBZLNFJB-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.08
Rot. Bonds6

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

3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79397796) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79397796
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCOCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H13F3N2O4S/c1-6-8(10(18)19)9(21-15-6)16(2)7(17)3-4-20-5-11(12,13)14/h3-5H2,1-2H3,(H,18,19)
InChIKeyXUVFMBLBZLNFJB-UHFFFAOYSA-N
XLogP2.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
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-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid (CID 79397796) is 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CCOCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is XUVFMBLBZLNFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-6-8(10(18)19)9(21-15-6)16(2)7(17)3-4-20-5-11(12,13)14/h3-5H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).