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

C7H7F3N2O4S2 — CID 79402110

IUPAC3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)S(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H7F3N2O4S2/c1-3-4(6(13)14)5(17-11-3)12(2)18(15,16)7(8,9)10/h1-2H3,(H,13,14)
InChIKeyAIGOCQPPMAYEPK-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.44
Rot. Bonds3

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

3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402110) has the molecular formula C7H7F3N2O4S2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402110
Molecular FormulaC7H7F3N2O4S2
Molecular Weight304.27 g/mol
Exact Mass303.98
IUPAC Name3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)S(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H7F3N2O4S2/c1-3-4(6(13)14)5(17-11-3)12(2)18(15,16)7(8,9)10/h1-2H3,(H,13,14)
InChIKeyAIGOCQPPMAYEPK-UHFFFAOYSA-N
XLogP1.44
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79402110) is 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)S(=O)(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is AIGOCQPPMAYEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O4S2/c1-3-4(6(13)14)5(17-11-3)12(2)18(15,16)7(8,9)10/h1-2H3,(H,13,14).
What are the key properties of 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).