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

C11H8N2OS2 — CID 88599496

IUPAC4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3s2)C(=S)N1
InChIInChI=1S/C11H8N2OS2/c14-9-5-6(10(15)13-9)11-12-7-3-1-2-4-8(7)16-11/h1-4,6H,5H2,(H,13,14,15)
InChIKeyZIQHHVPVZKYRAL-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.23
Rot. Bonds1

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

4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one (PubChem CID 88599496) has the molecular formula C11H8N2OS2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one
PubChem CID88599496
Molecular FormulaC11H8N2OS2
Molecular Weight248.33 g/mol
Exact Mass248.01
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one
SMILESO=C1CC(c2nc3ccccc3s2)C(=S)N1
InChIInChI=1S/C11H8N2OS2/c14-9-5-6(10(15)13-9)11-12-7-3-1-2-4-8(7)16-11/h1-4,6H,5H2,(H,13,14,15)
InChIKeyZIQHHVPVZKYRAL-UHFFFAOYSA-N
XLogP2.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-sulfanylideneoxolan-2-one
CID 86741818
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
4-(1,3-benzothiazol-2-yl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 169411339
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
2-(1,3-benzothiazol-2-yl)-N,N-dimethylcyclopentan-1-amine
CID 155772629
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136828561
3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376638
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one (CID 88599496) is 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one is O=C1CC(c2nc3ccccc3s2)C(=S)N1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is ZIQHHVPVZKYRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS2/c14-9-5-6(10(15)13-9)11-12-7-3-1-2-4-8(7)16-11/h1-4,6H,5H2,(H,13,14,15).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one?
4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 248.33 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 88599496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).