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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Related Compounds

Benzothiazolone
CID 13625
3-Methylbenzothiazole-2(3H)-thione
CID 75264
2-Benzothiazolinone, 6-fluoro-
CID 44667
3-Phenyl-2,4-thiazolidinedione
CID 221043
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
1-(3-Methyl-3H-benzothiazol-2-ylidene)-propane-2-thione
CID 721517
1-[2-(methylthio)phenyl]-1H-pyrrole-2,5-dione
CID 708768
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
Pyrrolo(2,1-b)benzothiazol-1(2H)-one, 3,3a-dihydro-3a-methyl-
CID 203852
(E)-3-Ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one
CID 1731464
3-methylbenzothiazole-2(3H)-selone
CID 76030
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692

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).