2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid

C13H15NO2S — CID 79819156

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H15NO2S/c1-8(2)9(13(15)16)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyGELSNHPXMPQSHK-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.20
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid

2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid (PubChem CID 79819156) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
PubChem CID79819156
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
SMILESCC(C)C(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H15NO2S/c1-8(2)9(13(15)16)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyGELSNHPXMPQSHK-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid (CID 79819156) is 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid is CC(C)C(Cc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid?
The InChIKey is GELSNHPXMPQSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8(2)9(13(15)16)7-12-14-10-5-3-4-6-11(10)17-12/h3-6,8-9H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid?
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid has a molecular weight of 249.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid is sourced from PubChem (CID 79819156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).