3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid

C8H9F3N2O2S2 — CID 106433137

IUPAC3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCSC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H9F3N2O2S2/c1-4-5(7(14)15)6(17-13-4)12-2-3-16-8(9,10)11/h12H,2-3H2,1H3,(H,14,15)
InChIKeyUPFUWARODCDBLJ-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.81
Rot. Bonds5

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

3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 106433137) has the molecular formula C8H9F3N2O2S2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID106433137
Molecular FormulaC8H9F3N2O2S2
Molecular Weight286.30 g/mol
Exact Mass286.01
IUPAC Name3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCSC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H9F3N2O2S2/c1-4-5(7(14)15)6(17-13-4)12-2-3-16-8(9,10)11/h12H,2-3H2,1H3,(H,14,15)
InChIKeyUPFUWARODCDBLJ-UHFFFAOYSA-N
XLogP2.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.81
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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Related Compounds

5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
5-[2-(methanesulfonamido)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402056
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917
3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79402530
5-(3-cyclopentylpropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 114137408
5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402261
3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid
CID 80527810
3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79401907
5-[2-(2,4-dichlorophenyl)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402437
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402383
3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401995

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid (CID 106433137) is 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCSC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is UPFUWARODCDBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S2/c1-4-5(7(14)15)6(17-13-4)12-2-3-16-8(9,10)11/h12H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 286.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 106433137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).