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

C10H13NO2S — CID 43120377

IUPAC2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
SMILESCC1CCc2nc(CC(=O)O)sc2C1
InChIInChI=1S/C10H13NO2S/c1-6-2-3-7-8(4-6)14-9(11-7)5-10(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyPWSQPQWKOZHYIW-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.89
Rot. Bonds2

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

2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid (PubChem CID 43120377) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
PubChem CID43120377
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
SMILESCC1CCc2nc(CC(=O)O)sc2C1
InChIInChI=1S/C10H13NO2S/c1-6-2-3-7-8(4-6)14-9(11-7)5-10(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyPWSQPQWKOZHYIW-UHFFFAOYSA-N
XLogP1.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid (CID 43120377) is 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid is CC1CCc2nc(CC(=O)O)sc2C1.
What is the InChIKey of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The InChIKey is PWSQPQWKOZHYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-6-2-3-7-8(4-6)14-9(11-7)5-10(12)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid has a molecular weight of 211.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 43120377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).