4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one

C11H7NO2S2 — CID 86741818

IUPAC4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one
SMILESO=C1CC(c2nc3ccccc3s2)C(=S)O1
InChIInChI=1S/C11H7NO2S2/c13-9-5-6(11(15)14-9)10-12-7-3-1-2-4-8(7)16-10/h1-4,6H,5H2
InChIKeyBUYSWULSMZLKCQ-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.65
Rot. Bonds1

About 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one

4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one (PubChem CID 86741818) has the molecular formula C11H7NO2S2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one
PubChem CID86741818
Molecular FormulaC11H7NO2S2
Molecular Weight249.32 g/mol
Exact Mass248.99
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one
SMILESO=C1CC(c2nc3ccccc3s2)C(=S)O1
InChIInChI=1S/C11H7NO2S2/c13-9-5-6(11(15)14-9)10-12-7-3-1-2-4-8(7)16-10/h1-4,6H,5H2
InChIKeyBUYSWULSMZLKCQ-UHFFFAOYSA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one
CID 88599496
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376638
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one
CID 141376335
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
CID 15442374

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one (CID 86741818) is 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one is O=C1CC(c2nc3ccccc3s2)C(=S)O1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one?
The InChIKey is BUYSWULSMZLKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2S2/c13-9-5-6(11(15)14-9)10-12-7-3-1-2-4-8(7)16-10/h1-4,6H,5H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one?
4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one has a molecular weight of 249.32 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one is sourced from PubChem (CID 86741818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).