tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate

C14H17FN2O2S — CID 73098567

IUPACtert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C14H17FN2O2S/c1-8(16-13(18)19-14(2,3)4)12-17-10-6-5-9(15)7-11(10)20-12/h5-8H,1-4H3,(H,16,18)
InChIKeyBVHLGUBWXQMYKF-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate

tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate (PubChem CID 73098567) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
PubChem CID73098567
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Nametert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C14H17FN2O2S/c1-8(16-13(18)19-14(2,3)4)12-17-10-6-5-9(15)7-11(10)20-12/h5-8H,1-4H3,(H,16,18)
InChIKeyBVHLGUBWXQMYKF-UHFFFAOYSA-N
XLogP4.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 127025657
N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 91198392
2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71582958
[(2S)-1-[[(1S)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid
CID 67136815
[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid
CID 66765757
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea
CID 51039137
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 102101330
tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 71818229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate (CID 73098567) is tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2s1.
What is the InChIKey of tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The InChIKey is BVHLGUBWXQMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-8(16-13(18)19-14(2,3)4)12-17-10-6-5-9(15)7-11(10)20-12/h5-8H,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate?
tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate has a molecular weight of 296.37 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 73098567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).