3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid

C8H7F3N2O4S — CID 61170792

IUPAC3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)OCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O4S/c1-3-4(6(14)15)5(18-13-3)12-7(16)17-2-8(9,10)11/h2H2,1H3,(H,12,16)(H,14,15)
InChIKeyBYWQEJULHVUVMA-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.26
Rot. Bonds3

About 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 61170792) has the molecular formula C8H7F3N2O4S and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID61170792
Molecular FormulaC8H7F3N2O4S
Molecular Weight284.22 g/mol
Exact Mass284.01
IUPAC Name3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)OCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O4S/c1-3-4(6(14)15)5(18-13-3)12-7(16)17-2-8(9,10)11/h2H2,1H3,(H,12,16)(H,14,15)
InChIKeyBYWQEJULHVUVMA-UHFFFAOYSA-N
XLogP2.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid (CID 61170792) is 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)OCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is BYWQEJULHVUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4S/c1-3-4(6(14)15)5(18-13-3)12-7(16)17-2-8(9,10)11/h2H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 284.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 61170792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).