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

C9H7NO2S — CID 689053

IUPAC6-acetyl-3H-1,3-benzothiazol-2-one
SMILESCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKeyUFRAIEFXNRTICG-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.79
Rot. Bonds1

About 6-acetyl-3H-1,3-benzothiazol-2-one

6-acetyl-3H-1,3-benzothiazol-2-one (PubChem CID 689053) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 6-acetyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-acetyl-3H-1,3-benzothiazol-2-one
PubChem CID689053
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name6-acetyl-3H-1,3-benzothiazol-2-one
SMILESCC(=O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKeyUFRAIEFXNRTICG-UHFFFAOYSA-N
XLogP1.79
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-acetyl-3H-1,3-benzothiazol-2-one (CID 689053) is 6-acetyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-acetyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-acetyl-3H-1,3-benzothiazol-2-one is CC(=O)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-acetyl-3H-1,3-benzothiazol-2-one?
The InChIKey is UFRAIEFXNRTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12).
What are the key properties of 6-acetyl-3H-1,3-benzothiazol-2-one?
6-acetyl-3H-1,3-benzothiazol-2-one has a molecular weight of 193.23 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 689053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).