2-(2,1-benzothiazol-7-yl)acetic acid

C9H7NO2S — CID 134103171

IUPAC2-(2,1-benzothiazol-7-yl)acetic acid
SMILESO=C(O)Cc1cccc2csnc12
InChIInChI=1S/C9H7NO2S/c11-8(12)4-6-2-1-3-7-5-13-10-9(6)7/h1-3,5H,4H2,(H,11,12)
InChIKeyWXYADCNPIHPTMC-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.92
Rot. Bonds2

About 2-(2,1-benzothiazol-7-yl)acetic acid

2-(2,1-benzothiazol-7-yl)acetic acid (PubChem CID 134103171) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-7-yl)acetic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-7-yl)acetic acid
PubChem CID134103171
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(2,1-benzothiazol-7-yl)acetic acid
SMILESO=C(O)Cc1cccc2csnc12
InChIInChI=1S/C9H7NO2S/c11-8(12)4-6-2-1-3-7-5-13-10-9(6)7/h1-3,5H,4H2,(H,11,12)
InChIKeyWXYADCNPIHPTMC-UHFFFAOYSA-N
XLogP1.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,1-benzothiazol-7-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-7-yl)acetic acid?
The IUPAC name of 2-(2,1-benzothiazol-7-yl)acetic acid (CID 134103171) is 2-(2,1-benzothiazol-7-yl)acetic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-7-yl)acetic acid?
The canonical SMILES for 2-(2,1-benzothiazol-7-yl)acetic acid is O=C(O)Cc1cccc2csnc12.
What is the InChIKey of 2-(2,1-benzothiazol-7-yl)acetic acid?
The InChIKey is WXYADCNPIHPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-8(12)4-6-2-1-3-7-5-13-10-9(6)7/h1-3,5H,4H2,(H,11,12).
What are the key properties of 2-(2,1-benzothiazol-7-yl)acetic acid?
2-(2,1-benzothiazol-7-yl)acetic acid has a molecular weight of 193.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-7-yl)acetic acid is sourced from PubChem (CID 134103171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).