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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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).