3-propanoyl-1,3-benzothiazol-2-one

C10H9NO2S — CID 11138280

IUPAC3-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)n1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO2S/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13/h3-6H,2H2,1H3
InChIKeyWPBDSKOEINVEQK-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.11
Rot. Bonds1

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

3-propanoyl-1,3-benzothiazol-2-one (PubChem CID 11138280) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-propanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-propanoyl-1,3-benzothiazol-2-one
PubChem CID11138280
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-propanoyl-1,3-benzothiazol-2-one
SMILESCCC(=O)n1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO2S/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13/h3-6H,2H2,1H3
InChIKeyWPBDSKOEINVEQK-UHFFFAOYSA-N
XLogP2.11
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothiazolone
CID 13625
3-(2-Chloro-ethyl)-3H-benzothiazol-2-one
CID 272711
3-Acetyl-2-benzothiazolone
CID 689052
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-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
1-(3-Ethyl-3H-benzothiazol-2-ylidene)-butan-2-one
CID 744337
N-{2-[butyl(methyl)amino]ethyl}-2-[2-oxo-1,3-benzothiazol-3(2H)-yl]acetamide
CID 5307267
3-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309485

Frequently Asked Questions

What is the IUPAC name of 3-propanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-propanoyl-1,3-benzothiazol-2-one (CID 11138280) is 3-propanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-propanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-propanoyl-1,3-benzothiazol-2-one is CCC(=O)n1c(=O)sc2ccccc21.
What is the InChIKey of 3-propanoyl-1,3-benzothiazol-2-one?
The InChIKey is WPBDSKOEINVEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13/h3-6H,2H2,1H3.
What are the key properties of 3-propanoyl-1,3-benzothiazol-2-one?
3-propanoyl-1,3-benzothiazol-2-one has a molecular weight of 207.25 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 11138280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).