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

C9H10F3N3O3S — CID 79811380

IUPAC5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)C(C)(N)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H10F3N3O3S/c1-3-4(6(16)17)5(19-15-3)14-7(18)8(2,13)9(10,11)12/h13H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYCQUNUSXGXSXMM-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.37
Rot. Bonds3

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

5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79811380) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79811380
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)C(C)(N)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H10F3N3O3S/c1-3-4(6(16)17)5(19-15-3)14-7(18)8(2,13)9(10,11)12/h13H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYCQUNUSXGXSXMM-UHFFFAOYSA-N
XLogP1.37
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
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)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79811380) is 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=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)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is YCQUNUSXGXSXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c1-3-4(6(16)17)5(19-15-3)14-7(18)8(2,13)9(10,11)12/h13H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 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)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79811380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).