2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid

C13H15NO2S — CID 18613621

IUPAC2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccc2scnc2c1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11(12(15)16)8-4-5-10-9(6-8)14-7-17-10/h4-7,11H,1-3H3,(H,15,16)
InChIKeyIBMZAEDZHQWCCX-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.51
Rot. Bonds2

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

2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid (PubChem CID 18613621) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid
PubChem CID18613621
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccc2scnc2c1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11(12(15)16)8-4-5-10-9(6-8)14-7-17-10/h4-7,11H,1-3H3,(H,15,16)
InChIKeyIBMZAEDZHQWCCX-UHFFFAOYSA-N
XLogP3.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

1-(1,3-benzothiazol-5-yl)ethanol
CID 45077207
ethane;5-propan-2-yl-1,3-benzothiazole
CID 144711218
5-(difluoromethyl)-1,3-benzothiazole
CID 84660003
5-pentan-3-yl-1,3-benzothiazole
CID 142928032
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid
CID 167496380
1,3-benzothiazol-5-ol
CID 3596506
2-(3-aminophenyl)-3,3-dimethylbutanoic acid
CID 151643541
azane;5-methyl-1,3-benzothiazole
CID 174920703
methyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 139991151
1,3-benzothiazol-5-yl trifluoromethanesulfonate
CID 142781273

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid (CID 18613621) is 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)c1ccc2scnc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid?
The InChIKey is IBMZAEDZHQWCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)11(12(15)16)8-4-5-10-9(6-8)14-7-17-10/h4-7,11H,1-3H3,(H,15,16).
What are the key properties of 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid?
2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid has a molecular weight of 249.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 18613621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).