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

C10H12F3N3O3S — CID 79402424

IUPAC3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CNCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-5-7(9(18)19)8(20-15-5)16(2)6(17)3-14-4-10(11,12)13/h14H,3-4H2,1-2H3,(H,18,19)
InChIKeyGHEPTGQATYODBM-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.26
Rot. Bonds5

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

3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402424) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402424
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CNCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-5-7(9(18)19)8(20-15-5)16(2)6(17)3-14-4-10(11,12)13/h14H,3-4H2,1-2H3,(H,18,19)
InChIKeyGHEPTGQATYODBM-UHFFFAOYSA-N
XLogP1.26
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid (CID 79402424) is 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CNCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is GHEPTGQATYODBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-5-7(9(18)19)8(20-15-5)16(2)6(17)3-14-4-10(11,12)13/h14H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).