3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid

C13H15NO2S — CID 117376822

IUPAC3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid
SMILESCc1nsc2cccc(C(C)(C)CC(=O)O)c12
InChIInChI=1S/C13H15NO2S/c1-8-12-9(13(2,3)7-11(15)16)5-4-6-10(12)17-14-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyBXEZCQCKVZNVNY-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.36
Rot. Bonds3

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

3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid (PubChem CID 117376822) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid
PubChem CID117376822
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid
SMILESCc1nsc2cccc(C(C)(C)CC(=O)O)c12
InChIInChI=1S/C13H15NO2S/c1-8-12-9(13(2,3)7-11(15)16)5-4-6-10(12)17-14-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyBXEZCQCKVZNVNY-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(3-methyl-1,2-benzoxazol-4-yl)butanoic acid
CID 117337922
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid
CID 174387792
3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
CID 117310850
4-methyl-1,2-benzothiazole-3-carboxylic acid
CID 119091223
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid
CID 117379817
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131
4-methoxy-3-methyl-1,2-benzothiazole
CID 58327602
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
3-methyl-[1,2]thiazolo[4,5-c]pyridine-4-carboxylic acid
CID 82401346

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid (CID 117376822) is 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid is Cc1nsc2cccc(C(C)(C)CC(=O)O)c12.
What is the InChIKey of 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid?
The InChIKey is BXEZCQCKVZNVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8-12-9(13(2,3)7-11(15)16)5-4-6-10(12)17-14-8/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid?
3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid has a molecular weight of 249.34 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid is sourced from PubChem (CID 117376822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).