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

C8H9F3N2O2S — CID 79401911

IUPAC3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H9F3N2O2S/c1-4-5(7(14)15)6(16-13-4)12-3-2-8(9,10)11/h12H,2-3H2,1H3,(H,14,15)
InChIKeyLJMMKKBCKRBCLC-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.51
Rot. Bonds4

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

3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 79401911) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID79401911
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H9F3N2O2S/c1-4-5(7(14)15)6(16-13-4)12-3-2-8(9,10)11/h12H,2-3H2,1H3,(H,14,15)
InChIKeyLJMMKKBCKRBCLC-UHFFFAOYSA-N
XLogP2.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid (CID 79401911) is 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is LJMMKKBCKRBCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-4-5(7(14)15)6(16-13-4)12-3-2-8(9,10)11/h12H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79401911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).