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

C12H15NO2S — CID 22056786

IUPAC3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid
SMILESCc1ccc2c(c1)N(CCC(=O)O)C(C)S2
InChIInChI=1S/C12H15NO2S/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)
InChIKeyJYTJXGXIJXIQFV-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.73
Rot. Bonds3

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

3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid (PubChem CID 22056786) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid
PubChem CID22056786
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid
SMILESCc1ccc2c(c1)N(CCC(=O)O)C(C)S2
InChIInChI=1S/C12H15NO2S/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)
InChIKeyJYTJXGXIJXIQFV-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid?
The IUPAC name of 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid (CID 22056786) is 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid is Cc1ccc2c(c1)N(CCC(=O)O)C(C)S2.
What is the InChIKey of 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid?
The InChIKey is JYTJXGXIJXIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15/h3-4,7,9H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid?
3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid is sourced from PubChem (CID 22056786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).