5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid

C9H9F3N2O3S — CID 114267591

IUPAC5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C9H9F3N2O3S/c1-4(2-9(10,11)12)14-6(15)5-3-13-7(18-5)8(16)17/h3-4H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyWGVZICOHDMITGU-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.91
Rot. Bonds4

About 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid

5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 114267591) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid
PubChem CID114267591
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C9H9F3N2O3S/c1-4(2-9(10,11)12)14-6(15)5-3-13-7(18-5)8(16)17/h3-4H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyWGVZICOHDMITGU-UHFFFAOYSA-N
XLogP1.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid (CID 114267591) is 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid is CC(CC(F)(F)F)NC(=O)c1cnc(C(=O)O)s1.
What is the InChIKey of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is WGVZICOHDMITGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-4(2-9(10,11)12)14-6(15)5-3-13-7(18-5)8(16)17/h3-4H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 114267591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).