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

C9H10F3N3O3S — CID 79403046

IUPAC3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CNCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H10F3N3O3S/c1-4-6(8(17)18)7(19-15-4)14-5(16)2-13-3-9(10,11)12/h13H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyPKVYUSHVYNTTQS-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.24
Rot. Bonds5

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

3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79403046) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79403046
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CNCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H10F3N3O3S/c1-4-6(8(17)18)7(19-15-4)14-5(16)2-13-3-9(10,11)12/h13H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyPKVYUSHVYNTTQS-UHFFFAOYSA-N
XLogP1.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid (CID 79403046) is 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CNCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is PKVYUSHVYNTTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-4-6(8(17)18)7(19-15-4)14-5(16)2-13-3-9(10,11)12/h13H,2-3H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79403046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).