2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid

C13H15NO2S — CID 117376812

IUPAC2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
SMILESCc1nc2ccc(CC(C)(C)C(=O)O)cc2s1
InChIInChI=1S/C13H15NO2S/c1-8-14-10-5-4-9(6-11(10)17-8)7-13(2,3)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyIQAAETWPKLIDRM-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.26
Rot. Bonds3

About 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid

2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid (PubChem CID 117376812) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
PubChem CID117376812
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
SMILESCc1nc2ccc(CC(C)(C)C(=O)O)cc2s1
InChIInChI=1S/C13H15NO2S/c1-8-14-10-5-4-9(6-11(10)17-8)7-13(2,3)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyIQAAETWPKLIDRM-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 ≤ 500249.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189810
2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrazolidine-1-carboxylic acid
CID 170326219
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
CID 116999762
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
CID 116999846
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189809
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-amino-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pentanamide;hydrochloride
CID 119677119
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
CID 116999819

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid (CID 117376812) is 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid is Cc1nc2ccc(CC(C)(C)C(=O)O)cc2s1.
What is the InChIKey of 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid?
The InChIKey is IQAAETWPKLIDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8-14-10-5-4-9(6-11(10)17-8)7-13(2,3)12(15)16/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid?
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid has a molecular weight of 249.34 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 2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid is sourced from PubChem (CID 117376812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).