3-(2-oxopropyl)-1,3-benzothiazol-2-one

C10H9NO2S — CID 11333239

IUPAC3-(2-oxopropyl)-1,3-benzothiazol-2-one
SMILESCC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO2S/c1-7(12)6-11-8-4-2-3-5-9(8)14-10(11)13/h2-5H,6H2,1H3
InChIKeyKFEHNUWBLIZIOR-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.65
Rot. Bonds2

About 3-(2-oxopropyl)-1,3-benzothiazol-2-one

3-(2-oxopropyl)-1,3-benzothiazol-2-one (PubChem CID 11333239) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(2-oxopropyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(2-oxopropyl)-1,3-benzothiazol-2-one
PubChem CID11333239
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-(2-oxopropyl)-1,3-benzothiazol-2-one
SMILESCC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO2S/c1-7(12)6-11-8-4-2-3-5-9(8)14-10(11)13/h2-5H,6H2,1H3
InChIKeyKFEHNUWBLIZIOR-UHFFFAOYSA-N
XLogP1.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(2-oxopropyl)-1,3-benzothiazol-2-one (CID 11333239) is 3-(2-oxopropyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(2-oxopropyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(2-oxopropyl)-1,3-benzothiazol-2-one is CC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of 3-(2-oxopropyl)-1,3-benzothiazol-2-one?
The InChIKey is KFEHNUWBLIZIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7(12)6-11-8-4-2-3-5-9(8)14-10(11)13/h2-5H,6H2,1H3.
What are the key properties of 3-(2-oxopropyl)-1,3-benzothiazol-2-one?
3-(2-oxopropyl)-1,3-benzothiazol-2-one has a molecular weight of 207.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 11333239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).