3-acetyl-1,3-benzothiazol-2-one

C9H7NO2S — CID 689052

IUPAC3-acetyl-1,3-benzothiazol-2-one
SMILESCC(=O)n1c(=O)sc2ccccc21
InChIInChI=1S/C9H7NO2S/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
InChIKeyPRMLFIZLUYYHCS-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.72
Rot. Bonds

About 3-acetyl-1,3-benzothiazol-2-one

3-acetyl-1,3-benzothiazol-2-one (PubChem CID 689052) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-acetyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-acetyl-1,3-benzothiazol-2-one
PubChem CID689052
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name3-acetyl-1,3-benzothiazol-2-one
SMILESCC(=O)n1c(=O)sc2ccccc21
InChIInChI=1S/C9H7NO2S/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
InChIKeyPRMLFIZLUYYHCS-UHFFFAOYSA-N
XLogP1.72
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-acetyl-1,3-benzothiazol-2-one (CID 689052) is 3-acetyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-acetyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-acetyl-1,3-benzothiazol-2-one is CC(=O)n1c(=O)sc2ccccc21.
What is the InChIKey of 3-acetyl-1,3-benzothiazol-2-one?
The InChIKey is PRMLFIZLUYYHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3.
What are the key properties of 3-acetyl-1,3-benzothiazol-2-one?
3-acetyl-1,3-benzothiazol-2-one has a molecular weight of 193.23 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 689052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).