tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate

C14H16BrFN2O3S — CID 134180779

IUPACtert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)c2nc(Br)sc2c1
InChIInChI=1S/C14H16BrFN2O3S/c1-14(2,3)21-13(19)17-4-5-20-8-6-9(16)11-10(7-8)22-12(15)18-11/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyXTNQZESGTMPXEM-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate (PubChem CID 134180779) has the molecular formula C14H16BrFN2O3S and a molecular weight of 391.26 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
PubChem CID134180779
Molecular FormulaC14H16BrFN2O3S
Molecular Weight391.26 g/mol
Exact Mass390.00
IUPAC Nametert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)c2nc(Br)sc2c1
InChIInChI=1S/C14H16BrFN2O3S/c1-14(2,3)21-13(19)17-4-5-20-8-6-9(16)11-10(7-8)22-12(15)18-11/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyXTNQZESGTMPXEM-UHFFFAOYSA-N
XLogP4.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
CID 70980523
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate (CID 134180779) is tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(F)c2nc(Br)sc2c1.
What is the InChIKey of tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
The InChIKey is XTNQZESGTMPXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3S/c1-14(2,3)21-13(19)17-4-5-20-8-6-9(16)11-10(7-8)22-12(15)18-11/h6-7H,4-5H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate has a molecular weight of 391.26 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 134180779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).