tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate

C14H15F3N4O2S — CID 169168157

IUPACtert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C=C/c2cn(C(F)(F)F)cn2)cs1
InChIInChI=1S/C14H15F3N4O2S/c1-13(2,3)23-12(22)20-11-19-10(7-24-11)5-4-9-6-21(8-18-9)14(15,16)17/h4-8H,1-3H3,(H,19,20,22)/b5-4+
InChIKeyUBSLWOQXSITSMF-SNAWJCMRSA-N
MW360.36 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 169168157) has the molecular formula C14H15F3N4O2S and a molecular weight of 360.36 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate
PubChem CID169168157
Molecular FormulaC14H15F3N4O2S
Molecular Weight360.36 g/mol
Exact Mass360.09
IUPAC Nametert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C=C/c2cn(C(F)(F)F)cn2)cs1
InChIInChI=1S/C14H15F3N4O2S/c1-13(2,3)23-12(22)20-11-19-10(7-24-11)5-4-9-6-21(8-18-9)14(15,16)17/h4-8H,1-3H3,(H,19,20,22)/b5-4+
InChIKeyUBSLWOQXSITSMF-SNAWJCMRSA-N
XLogP4.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate (CID 169168157) is tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(/C=C/c2cn(C(F)(F)F)cn2)cs1.
What is the InChIKey of tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is UBSLWOQXSITSMF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15F3N4O2S/c1-13(2,3)23-12(22)20-11-19-10(7-24-11)5-4-9-6-21(8-18-9)14(15,16)17/h4-8H,1-3H3,(H,19,20,22)/b5-4+.
What are the key properties of tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 360.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-2-[1-(trifluoromethyl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 169168157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).