acetic acid;3-hydroxy-1,3-benzothiazol-2-one

C9H9NO4S — CID 162304255

IUPACacetic acid;3-hydroxy-1,3-benzothiazol-2-one
SMILESCC(=O)O.O=c1sc2ccccc2n1O
InChIInChI=1S/C7H5NO2S.C2H4O2/c9-7-8(10)5-3-1-2-4-6(5)11-7;1-2(3)4/h1-4,10H;1H3,(H,3,4)
InChIKeyPBLUESPYYMOENL-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.39
Rot. Bonds

About acetic acid;3-hydroxy-1,3-benzothiazol-2-one

acetic acid;3-hydroxy-1,3-benzothiazol-2-one (PubChem CID 162304255) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is acetic acid;3-hydroxy-1,3-benzothiazol-2-one.

Molecular Properties

Compound Nameacetic acid;3-hydroxy-1,3-benzothiazol-2-one
PubChem CID162304255
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Nameacetic acid;3-hydroxy-1,3-benzothiazol-2-one
SMILESCC(=O)O.O=c1sc2ccccc2n1O
InChIInChI=1S/C7H5NO2S.C2H4O2/c9-7-8(10)5-3-1-2-4-6(5)11-7;1-2(3)4/h1-4,10H;1H3,(H,3,4)
InChIKeyPBLUESPYYMOENL-UHFFFAOYSA-N
XLogP1.39
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-hydroxy-1,3-benzothiazol-2-one?
The IUPAC name of acetic acid;3-hydroxy-1,3-benzothiazol-2-one (CID 162304255) is acetic acid;3-hydroxy-1,3-benzothiazol-2-one.
What is the SMILES notation for acetic acid;3-hydroxy-1,3-benzothiazol-2-one?
The canonical SMILES for acetic acid;3-hydroxy-1,3-benzothiazol-2-one is CC(=O)O.O=c1sc2ccccc2n1O.
What is the InChIKey of acetic acid;3-hydroxy-1,3-benzothiazol-2-one?
The InChIKey is PBLUESPYYMOENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S.C2H4O2/c9-7-8(10)5-3-1-2-4-6(5)11-7;1-2(3)4/h1-4,10H;1H3,(H,3,4).
What are the key properties of acetic acid;3-hydroxy-1,3-benzothiazol-2-one?
acetic acid;3-hydroxy-1,3-benzothiazol-2-one has a molecular weight of 227.24 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-hydroxy-1,3-benzothiazol-2-one is sourced from PubChem (CID 162304255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).