tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate

C13H13BrFNO2S — CID 157269363

IUPACtert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc2c(Br)ccc(F)c2s1
InChIInChI=1S/C13H13BrFNO2S/c1-13(2,3)18-10(17)6-9-16-11-7(14)4-5-8(15)12(11)19-9/h4-5H,6H2,1-3H3
InChIKeyAYIYUBDBCOSSGE-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate

tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate (PubChem CID 157269363) has the molecular formula C13H13BrFNO2S and a molecular weight of 346.22 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate
PubChem CID157269363
Molecular FormulaC13H13BrFNO2S
Molecular Weight346.22 g/mol
Exact Mass344.98
IUPAC Nametert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc2c(Br)ccc(F)c2s1
InChIInChI=1S/C13H13BrFNO2S/c1-13(2,3)18-10(17)6-9-16-11-7(14)4-5-8(15)12(11)19-9/h4-5H,6H2,1-3H3
InChIKeyAYIYUBDBCOSSGE-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
tert-butyl 2-(5-acetyl-1,3-thiazol-2-yl)acetate
CID 158284808
[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzothiazol-4-yl]boronic acid
CID 166488887
tert-butyl 2-(7-bromo-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)acetate
CID 161167715
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
tert-butyl 4-[6-chloro-7-[5,7-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-benzothiazol-4-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 159475523
tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate
CID 159968953
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate
CID 155390184
tert-butyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 121231620
2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 162411995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate?
The IUPAC name of tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate (CID 157269363) is tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate is CC(C)(C)OC(=O)Cc1nc2c(Br)ccc(F)c2s1.
What is the InChIKey of tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate?
The InChIKey is AYIYUBDBCOSSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2S/c1-13(2,3)18-10(17)6-9-16-11-7(14)4-5-8(15)12(11)19-9/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate?
tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate has a molecular weight of 346.22 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-7-fluoro-1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 157269363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).