4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid

C12H13NO2S — CID 69373746

IUPAC4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
SMILESCC(CCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-8(12(14)15)6-7-11-13-9-4-2-3-5-10(9)16-11/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyJJHJLJSIMBEUOE-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.95
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid (PubChem CID 69373746) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
PubChem CID69373746
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
SMILESCC(CCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-8(12(14)15)6-7-11-13-9-4-2-3-5-10(9)16-11/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKeyJJHJLJSIMBEUOE-UHFFFAOYSA-N
XLogP2.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
(2R)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 79009269
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid (CID 69373746) is 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid is CC(CCc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
The InChIKey is JJHJLJSIMBEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8(12(14)15)6-7-11-13-9-4-2-3-5-10(9)16-11/h2-5,8H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid?
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 69373746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).