tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate

C12H17F3N2O3S — CID 118545134

IUPACtert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(C(C)(C)O)s1
InChIInChI=1S/C12H17F3N2O3S/c1-10(2,3)20-9(18)17-8-16-6(12(13,14)15)7(21-8)11(4,5)19/h19H,1-5H3,(H,16,17,18)
InChIKeyJPGNYQLRLWKFFO-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 118545134) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID118545134
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Nametert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(C(C)(C)O)s1
InChIInChI=1S/C12H17F3N2O3S/c1-10(2,3)20-9(18)17-8-16-6(12(13,14)15)7(21-8)11(4,5)19/h19H,1-5H3,(H,16,17,18)
InChIKeyJPGNYQLRLWKFFO-UHFFFAOYSA-N
XLogP3.74
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 86586329
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 21137696
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
CID 143508847
tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
CID 89084735
2-hydroxy-2-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 155681243
2-[2-(methylamino)-5-(trifluoromethyl)-1,3-thiazol-4-yl]propan-2-ol
CID 170441993
tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 163333240
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (CID 118545134) is tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(C(C)(C)O)s1.
What is the InChIKey of tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is JPGNYQLRLWKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-10(2,3)20-9(18)17-8-16-6(12(13,14)15)7(21-8)11(4,5)19/h19H,1-5H3,(H,16,17,18).
What are the key properties of tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 326.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 118545134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).