4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid

C13H19F3N2O2S — CID 62765798

IUPAC4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C13H19F3N2O2S/c1-7(2)18(6-13(14,15)16)11-17-9(12(3,4)5)8(21-11)10(19)20/h7H,6H2,1-5H3,(H,19,20)
InChIKeyNODCTTAAZVCZKW-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.92
Rot. Bonds4

About 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62765798) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62765798
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C13H19F3N2O2S/c1-7(2)18(6-13(14,15)16)11-17-9(12(3,4)5)8(21-11)10(19)20/h7H,6H2,1-5H3,(H,19,20)
InChIKeyNODCTTAAZVCZKW-UHFFFAOYSA-N
XLogP3.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 62765798) is 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is CC(C)N(CC(F)(F)F)c1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NODCTTAAZVCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-7(2)18(6-13(14,15)16)11-17-9(12(3,4)5)8(21-11)10(19)20/h7H,6H2,1-5H3,(H,19,20).
What are the key properties of 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62765798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).