2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C8H9F3N2O2S — CID 56977842

IUPAC2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Nc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C8H9F3N2O2S/c1-3(2)12-7-13-5(8(9,10)11)4(16-7)6(14)15/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyRWURKEUQWZCPSB-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.68
Rot. Bonds3

About 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 56977842) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID56977842
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Nc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C8H9F3N2O2S/c1-3(2)12-7-13-5(8(9,10)11)4(16-7)6(14)15/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyRWURKEUQWZCPSB-UHFFFAOYSA-N
XLogP2.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 56977842) is 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)Nc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is RWURKEUQWZCPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-3(2)12-7-13-5(8(9,10)11)4(16-7)6(14)15/h3H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 56977842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).