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

C10H13F3N2O4S2 — CID 83048289

IUPAC3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)S(=O)(=O)CCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H13F3N2O4S2/c1-6-7(9(16)17)8(20-14-6)15(2)21(18,19)5-3-4-10(11,12)13/h3-5H2,1-2H3,(H,16,17)
InChIKeyNLSMKPQOFYMJHN-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.26
Rot. Bonds6

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

3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 83048289) has the molecular formula C10H13F3N2O4S2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID83048289
Molecular FormulaC10H13F3N2O4S2
Molecular Weight346.35 g/mol
Exact Mass346.03
IUPAC Name3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)S(=O)(=O)CCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H13F3N2O4S2/c1-6-7(9(16)17)8(20-14-6)15(2)21(18,19)5-3-4-10(11,12)13/h3-5H2,1-2H3,(H,16,17)
InChIKeyNLSMKPQOFYMJHN-UHFFFAOYSA-N
XLogP2.26
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid (CID 83048289) is 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)S(=O)(=O)CCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is NLSMKPQOFYMJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S2/c1-6-7(9(16)17)8(20-14-6)15(2)21(18,19)5-3-4-10(11,12)13/h3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 346.35 g/mol, XLogP of 2.26, 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(4,4,4-trifluorobutylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 83048289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).