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

C9H7NO3S — CID 704583

IUPAC2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C9H7NO3S/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
InChIKeySXOCCTHWTPGZHT-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.15
Rot. Bonds2

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

2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid (PubChem CID 704583) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid
PubChem CID704583
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C9H7NO3S/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
InChIKeySXOCCTHWTPGZHT-UHFFFAOYSA-N
XLogP1.15
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid (CID 704583) is 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid is O=C(O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The InChIKey is SXOCCTHWTPGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12).
What are the key properties of 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid?
2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid has a molecular weight of 209.23 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 704583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).