2-(1,3-benzothiazol-2-yl)acetic acid

C9H7NO2S — CID 4961664

IUPAC2-(1,3-benzothiazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
InChIKeyZOAYQTSFMDZTQA-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.92
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)acetic acid

2-(1,3-benzothiazol-2-yl)acetic acid (PubChem CID 4961664) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)acetic acid
PubChem CID4961664
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(1,3-benzothiazol-2-yl)acetic acid
SMILESO=C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
InChIKeyZOAYQTSFMDZTQA-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

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Related Compounds

Sodium 2-mercaptobenzothiazole
CID 3714831
2-(Methylthio)benzothiazole
CID 11989
2-Methylbenzothiazole
CID 8446
2-(2-Benzothiazolylthio)acetic acid
CID 80525
2-Chlorobenzothiazole
CID 11987
Potassium 2-mercaptobenzothiazole
CID 23679264
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
2-Bromo-1,3-benzothiazole
CID 612040
Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
2-Ethynyl-1,3-benzothiazole
CID 640710
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetic acid (CID 4961664) is 2-(1,3-benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetic acid is O=C(O)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetic acid?
The InChIKey is ZOAYQTSFMDZTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12).
What are the key properties of 2-(1,3-benzothiazol-2-yl)acetic acid?
2-(1,3-benzothiazol-2-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-(1,3-benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 4961664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).