4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one

C12H13N3OS — CID 168700336

IUPAC4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
SMILESNC1CC(=O)N(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C12H13N3OS/c13-8-5-12(16)15(6-8)7-11-14-9-3-1-2-4-10(9)17-11/h1-4,8H,5-7,13H2
InChIKeyKZILXAQBEAXCIG-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.36
Rot. Bonds2

About 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one

4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one (PubChem CID 168700336) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
PubChem CID168700336
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
SMILESNC1CC(=O)N(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C12H13N3OS/c13-8-5-12(16)15(6-8)7-11-14-9-3-1-2-4-10(9)17-11/h1-4,8H,5-7,13H2
InChIKeyKZILXAQBEAXCIG-UHFFFAOYSA-N
XLogP1.36
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64693717
1-(1,3-benzothiazol-2-ylmethyl)-4-methyl-3-(2-methyl-2-sulfanylpropyl)imidazolidin-2-one
CID 144620733
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazinane-2,4-dione
CID 72926617
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylpiperazine-2,5-dione
CID 104632279
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104632290
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94068394
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
2-[(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-1,3-benzothiazole
CID 66208368
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one (CID 168700336) is 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one is NC1CC(=O)N(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is KZILXAQBEAXCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-8-5-12(16)15(6-8)7-11-14-9-3-1-2-4-10(9)17-11/h1-4,8H,5-7,13H2.
What are the key properties of 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 247.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168700336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).