2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid

C11H15NO2S — CID 43120381

IUPAC2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
SMILESCCC1CCc2nc(CC(=O)O)sc2C1
InChIInChI=1S/C11H15NO2S/c1-2-7-3-4-8-9(5-7)15-10(12-8)6-11(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyJHAWLKLHKHNJLO-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.29
Rot. Bonds3

About 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid

2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid (PubChem CID 43120381) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
PubChem CID43120381
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
SMILESCCC1CCc2nc(CC(=O)O)sc2C1
InChIInChI=1S/C11H15NO2S/c1-2-7-3-4-8-9(5-7)15-10(12-8)6-11(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyJHAWLKLHKHNJLO-UHFFFAOYSA-N
XLogP2.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid (CID 43120381) is 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid is CCC1CCc2nc(CC(=O)O)sc2C1.
What is the InChIKey of 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The InChIKey is JHAWLKLHKHNJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-7-3-4-8-9(5-7)15-10(12-8)6-11(13)14/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid has a molecular weight of 225.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 43120381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).