1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one

C11H10N2OS2 — CID 168710737

IUPAC1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nc2ccccc2s1
InChIInChI=1S/C11H10N2OS2/c14-10-5-7(15)6-13(10)11-12-8-3-1-2-4-9(8)16-11/h1-4,7,15H,5-6H2
InChIKeyUXSWOYBUNNMWEJ-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.33
Rot. Bonds1

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

1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710737) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710737
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nc2ccccc2s1
InChIInChI=1S/C11H10N2OS2/c14-10-5-7(15)6-13(10)11-12-8-3-1-2-4-9(8)16-11/h1-4,7,15H,5-6H2
InChIKeyUXSWOYBUNNMWEJ-UHFFFAOYSA-N
XLogP2.33
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
(3S)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077557
(3R)-1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94077556
[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677843
4-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 154822246
1-(1,3-benzothiazol-2-yl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 155497755
1-quinazolin-2-yl-4-sulfanylpyrrolidin-2-one
CID 168710740
1-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 155502490
1-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168709060
1-(1,3-benzothiazol-2-yl)-N-[1-(methoxymethyl)cyclopentyl]-5-oxopyrrolidine-3-carboxamide
CID 155508924
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one (CID 168710737) is 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is UXSWOYBUNNMWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c14-10-5-7(15)6-13(10)11-12-8-3-1-2-4-9(8)16-11/h1-4,7,15H,5-6H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 250.35 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).