tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate

C14H14BrF3N2O2S — CID 121428089

IUPACtert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C14H14BrF3N2O2S/c1-13(2,3)22-12(21)19-6-10-20-9-5-7(15)4-8(11(9)23-10)14(16,17)18/h4-5H,6H2,1-3H3,(H,19,21)
InChIKeyAMBZIWDNUISLPB-UHFFFAOYSA-N
MW411.24 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate (PubChem CID 121428089) has the molecular formula C14H14BrF3N2O2S and a molecular weight of 411.24 g/mol. Its IUPAC name is tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate
PubChem CID121428089
Molecular FormulaC14H14BrF3N2O2S
Molecular Weight411.24 g/mol
Exact Mass409.99
IUPAC Nametert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C14H14BrF3N2O2S/c1-13(2,3)22-12(21)19-6-10-20-9-5-7(15)4-8(11(9)23-10)14(16,17)18/h4-5H,6H2,1-3H3,(H,19,21)
InChIKeyAMBZIWDNUISLPB-UHFFFAOYSA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane
CID 142482212
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 140827211
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate
CID 171787096
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755847
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 126689942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate (CID 121428089) is tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc2cc(Br)cc(C(F)(F)F)c2s1.
What is the InChIKey of tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
The InChIKey is AMBZIWDNUISLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O2S/c1-13(2,3)22-12(21)19-6-10-20-9-5-7(15)4-8(11(9)23-10)14(16,17)18/h4-5H,6H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate has a molecular weight of 411.24 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-bromo-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 121428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).