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

C7H5F3N2O3S — CID 61000808

IUPAC3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F3N2O3S/c1-2-3(5(13)14)4(16-12-2)11-6(15)7(8,9)10/h1H3,(H,11,15)(H,13,14)
InChIKeyZRJUMGLSGVOQAQ-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.65
Rot. Bonds2

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

3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 61000808) has the molecular formula C7H5F3N2O3S and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID61000808
Molecular FormulaC7H5F3N2O3S
Molecular Weight254.19 g/mol
Exact Mass254.00
IUPAC Name3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F3N2O3S/c1-2-3(5(13)14)4(16-12-2)11-6(15)7(8,9)10/h1H3,(H,11,15)(H,13,14)
InChIKeyZRJUMGLSGVOQAQ-UHFFFAOYSA-N
XLogP1.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid (CID 61000808) is 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZRJUMGLSGVOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3S/c1-2-3(5(13)14)4(16-12-2)11-6(15)7(8,9)10/h1H3,(H,11,15)(H,13,14).
What are the key properties of 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 61000808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).