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

C12H10N2OS2 — CID 88599524

IUPAC4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
SMILESCN1C(=O)CC(c2nc3ccccc3s2)C1=S
InChIInChI=1S/C12H10N2OS2/c1-14-10(15)6-7(12(14)16)11-13-8-4-2-3-5-9(8)17-11/h2-5,7H,6H2,1H3
InChIKeyZPMDENNPUGPQSH-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.57
Rot. Bonds1

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

4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one (PubChem CID 88599524) has the molecular formula C12H10N2OS2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
PubChem CID88599524
Molecular FormulaC12H10N2OS2
Molecular Weight262.36 g/mol
Exact Mass262.02
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
SMILESCN1C(=O)CC(c2nc3ccccc3s2)C1=S
InChIInChI=1S/C12H10N2OS2/c1-14-10(15)6-7(12(14)16)11-13-8-4-2-3-5-9(8)17-11/h2-5,7H,6H2,1H3
InChIKeyZPMDENNPUGPQSH-UHFFFAOYSA-N
XLogP2.57
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
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-sulfanylidenepyrrolidin-2-one
CID 88599496
4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one
CID 86741818
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
2-(2-methyl-1-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-4-yl)-1,3-benzothiazole
CID 69000204
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
(4R)-1-(1,3-benzothiazol-2-yl)-3,7-dimethyl-4-(4-methylphenyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92702191
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 38607968
(4R)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94090973
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one (CID 88599524) is 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one is CN1C(=O)CC(c2nc3ccccc3s2)C1=S.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is ZPMDENNPUGPQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS2/c1-14-10(15)6-7(12(14)16)11-13-8-4-2-3-5-9(8)17-11/h2-5,7H,6H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one?
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 262.36 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 88599524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).