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

C9H11F3N2O2S — CID 115523007

IUPAC5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCCCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-5-6(7(15)16)14-8(17-5)13-4-2-3-9(10,11)12/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyJNKGZGPLCFCTSL-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.90
Rot. Bonds5

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

5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 115523007) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID115523007
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCCCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-5-6(7(15)16)14-8(17-5)13-4-2-3-9(10,11)12/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyJNKGZGPLCFCTSL-UHFFFAOYSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid (CID 115523007) is 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid is Cc1sc(NCCCC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JNKGZGPLCFCTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5-6(7(15)16)14-8(17-5)13-4-2-3-9(10,11)12/h2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115523007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).