1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one

C12H12N2O2S2 — CID 168708570

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESCOc1ccc2nc(N3CC(S)CC3=O)sc2c1
InChIInChI=1S/C12H12N2O2S2/c1-16-7-2-3-9-10(4-7)18-12(13-9)14-6-8(17)5-11(14)15/h2-4,8,17H,5-6H2,1H3
InChIKeySWACUOBUMFNJPK-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.34
Rot. Bonds2

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one

1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708570) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708570
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESCOc1ccc2nc(N3CC(S)CC3=O)sc2c1
InChIInChI=1S/C12H12N2O2S2/c1-16-7-2-3-9-10(4-7)18-12(13-9)14-6-8(17)5-11(14)15/h2-4,8,17H,5-6H2,1H3
InChIKeySWACUOBUMFNJPK-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504168
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
4-ethenyl-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168684485
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
2-(6-methoxy-1,3-benzothiazol-2-yl)-1,2-benzothiazol-3-one
CID 2328639
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
2-imino-3-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazolidin-4-one
CID 4976358
1-(6-ethoxy-1,3-benzothiazol-2-yl)azetidine-3-thiol
CID 142660167

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one (CID 168708570) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one is COc1ccc2nc(N3CC(S)CC3=O)sc2c1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is SWACUOBUMFNJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-16-7-2-3-9-10(4-7)18-12(13-9)14-6-8(17)5-11(14)15/h2-4,8,17H,5-6H2,1H3.
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 280.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).