3-but-3-enoyl-1,3-benzothiazol-2-one

C11H9NO2S — CID 676858

IUPAC3-but-3-enoyl-1,3-benzothiazol-2-one
SMILESC=CCC(=O)n1c(=O)sc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-2-5-10(13)12-8-6-3-4-7-9(8)15-11(12)14/h2-4,6-7H,1,5H2
InChIKeyYWTQVZBMBMVBIV-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.28
Rot. Bonds2

About 3-but-3-enoyl-1,3-benzothiazol-2-one

3-but-3-enoyl-1,3-benzothiazol-2-one (PubChem CID 676858) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-but-3-enoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-but-3-enoyl-1,3-benzothiazol-2-one
PubChem CID676858
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name3-but-3-enoyl-1,3-benzothiazol-2-one
SMILESC=CCC(=O)n1c(=O)sc2ccccc21
InChIInChI=1S/C11H9NO2S/c1-2-5-10(13)12-8-6-3-4-7-9(8)15-11(12)14/h2-4,6-7H,1,5H2
InChIKeyYWTQVZBMBMVBIV-UHFFFAOYSA-N
XLogP2.28
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-but-3-enoyl-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzothiazolone
CID 13625
3-Phenyl-2,4-thiazolidinedione
CID 221043
3-(2-Chloro-ethyl)-3H-benzothiazol-2-one
CID 272711
3-Acetyl-2-benzothiazolone
CID 689052
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
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
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-but-3-enoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-but-3-enoyl-1,3-benzothiazol-2-one (CID 676858) is 3-but-3-enoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-but-3-enoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-but-3-enoyl-1,3-benzothiazol-2-one is C=CCC(=O)n1c(=O)sc2ccccc21.
What is the InChIKey of 3-but-3-enoyl-1,3-benzothiazol-2-one?
The InChIKey is YWTQVZBMBMVBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-2-5-10(13)12-8-6-3-4-7-9(8)15-11(12)14/h2-4,6-7H,1,5H2.
What are the key properties of 3-but-3-enoyl-1,3-benzothiazol-2-one?
3-but-3-enoyl-1,3-benzothiazol-2-one has a molecular weight of 219.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 676858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).