3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid

C12H12FNO2S — CID 103499778

IUPAC3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cc(F)ccc2s1
InChIInChI=1S/C12H12FNO2S/c1-6(7(2)12(15)16)11-14-9-5-8(13)3-4-10(9)17-11/h3-7H,1-2H3,(H,15,16)
InChIKeyGEWURLJGBPJJJL-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.26
Rot. Bonds3

About 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid

3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid (PubChem CID 103499778) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid
PubChem CID103499778
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc2cc(F)ccc2s1
InChIInChI=1S/C12H12FNO2S/c1-6(7(2)12(15)16)11-14-9-5-8(13)3-4-10(9)17-11/h3-7H,1-2H3,(H,15,16)
InChIKeyGEWURLJGBPJJJL-UHFFFAOYSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 79729834
(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 97219308
3-(2-chloro-5-fluorophenyl)-2-methylbutanoic acid
CID 105396237
3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
CID 117415560
2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 61478157
1-[2-(1,3-benzothiazol-2-yl)propyl]-3-(2,4-difluorophenyl)urea
CID 86861240
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
CID 103429906
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 91198392
(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 97312099
(2R)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 97312098
(2R,6R)-4-(5-fluoro-1,3-benzothiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154807

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid (CID 103499778) is 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc2cc(F)ccc2s1.
What is the InChIKey of 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
The InChIKey is GEWURLJGBPJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-6(7(2)12(15)16)11-14-9-5-8(13)3-4-10(9)17-11/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103499778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).