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

C10H12F3N3O3S — CID 79811608

IUPAC5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(C)(N)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-4-5(7(17)18)6(20-15-4)16(3)8(19)9(2,14)10(11,12)13/h14H2,1-3H3,(H,17,18)
InChIKeyLVUQFONGIAXEKX-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.39
Rot. Bonds3

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

5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79811608) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79811608
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(C)(N)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H12F3N3O3S/c1-4-5(7(17)18)6(20-15-4)16(3)8(19)9(2,14)10(11,12)13/h14H2,1-3H3,(H,17,18)
InChIKeyLVUQFONGIAXEKX-UHFFFAOYSA-N
XLogP1.39
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79811608) is 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C(C)(N)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is LVUQFONGIAXEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-4-5(7(17)18)6(20-15-4)16(3)8(19)9(2,14)10(11,12)13/h14H2,1-3H3,(H,17,18).
What are the key properties of 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79811608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).