4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one

C12H13N3O2S — CID 168699556

IUPAC4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc2sc(N3CC(N)CC3=O)nc2c1
InChIInChI=1S/C12H13N3O2S/c1-17-8-2-3-10-9(5-8)14-12(18-10)15-6-7(13)4-11(15)16/h2-3,5,7H,4,6,13H2,1H3
InChIKeyHEJHJAZGDNPKRQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.37
Rot. Bonds2

About 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168699556) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168699556
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc2sc(N3CC(N)CC3=O)nc2c1
InChIInChI=1S/C12H13N3O2S/c1-17-8-2-3-10-9(5-8)14-12(18-10)15-6-7(13)4-11(15)16/h2-3,5,7H,4,6,13H2,1H3
InChIKeyHEJHJAZGDNPKRQ-UHFFFAOYSA-N
XLogP1.37
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethenyl-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168684485
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
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
2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole
CID 171326826
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168701292
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
2-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2941359
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672323
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168699556) is 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one is COc1ccc2sc(N3CC(N)CC3=O)nc2c1.
What is the InChIKey of 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is HEJHJAZGDNPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-8-2-3-10-9(5-8)14-12(18-10)15-6-7(13)4-11(15)16/h2-3,5,7H,4,6,13H2,1H3.
What are the key properties of 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 263.32 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168699556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).