2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid

C13H15NO2S — CID 104571654

IUPAC2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1snc2ccccc12
InChIInChI=1S/C13H15NO2S/c1-8(2)7-10(13(15)16)12-9-5-3-4-6-11(9)14-17-12/h3-6,8,10H,7H2,1-2H3,(H,15,16)
InChIKeyXHJKGZNYOZMZKW-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.51
Rot. Bonds4

About 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid

2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid (PubChem CID 104571654) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid
PubChem CID104571654
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1snc2ccccc12
InChIInChI=1S/C13H15NO2S/c1-8(2)7-10(13(15)16)12-9-5-3-4-6-11(9)14-17-12/h3-6,8,10H,7H2,1-2H3,(H,15,16)
InChIKeyXHJKGZNYOZMZKW-UHFFFAOYSA-N
XLogP3.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,1-benzothiazol-3-yl)-N-methylbutan-2-amine
CID 66356175
2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid
CID 105354875
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid
CID 66353793
3-amino-2-(2,1-benzothiazol-3-yl)propan-1-ol
CID 66356179
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
CID 66355052
3-(2,1-benzothiazol-3-yl)-4-methyl-N-propylpentan-2-amine
CID 66355113
4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032
ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate
CID 66355714
2-(2,1-benzothiazol-3-ylamino)-N-tert-butylacetamide
CID 78942041
4-methyl-2-phenylpentanoate
CID 22376993

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid (CID 104571654) is 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1snc2ccccc12.
What is the InChIKey of 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid?
The InChIKey is XHJKGZNYOZMZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8(2)7-10(13(15)16)12-9-5-3-4-6-11(9)14-17-12/h3-6,8,10H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid?
2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid has a molecular weight of 249.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid is sourced from PubChem (CID 104571654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).