3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid

C11H11NO2S — CID 82286525

IUPAC3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
SMILESCc1nc2cc(CCC(=O)O)ccc2s1
InChIInChI=1S/C11H11NO2S/c1-7-12-9-6-8(3-5-11(13)14)2-4-10(9)15-7/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeyXPXORZTWVOVMKS-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.62
Rot. Bonds3

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

3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid (PubChem CID 82286525) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
PubChem CID82286525
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
SMILESCc1nc2cc(CCC(=O)O)ccc2s1
InChIInChI=1S/C11H11NO2S/c1-7-12-9-6-8(3-5-11(13)14)2-4-10(9)15-7/h2,4,6H,3,5H2,1H3,(H,13,14)
InChIKeyXPXORZTWVOVMKS-UHFFFAOYSA-N
XLogP2.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethyl]-2-pyridinyl]-2-oxopropanoic acid
CID 90695843
5-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 2315866
4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid
CID 117379404
2-methyl-5-(2-phenoxyethyl)-1,3-benzothiazole
CID 139783415
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
ethane;N-methyl-1-(2-methyl-1,3-benzothiazol-5-yl)methanamine
CID 162358300
3-(2,4-dimethylquinolin-7-yl)propanoic acid
CID 82577927
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 122569718
3-[2-(methylamino)-1,3-benzothiazol-6-yl]propanoic acid
CID 82548532
2-methyl-1,3-benzothiazole-5-carbonyl chloride
CID 45077000

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid (CID 82286525) is 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid is Cc1nc2cc(CCC(=O)O)ccc2s1.
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid?
The InChIKey is XPXORZTWVOVMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-12-9-6-8(3-5-11(13)14)2-4-10(9)15-7/h2,4,6H,3,5H2,1H3,(H,13,14).
What are the key properties of 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid?
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid is sourced from PubChem (CID 82286525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).