3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one

C12H14N4OS — CID 114164231

IUPAC3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2nc3ccc(N)cc3s2)C1=O
InChIInChI=1S/C12H14N4OS/c1-16-5-4-9(11(16)17)15-12-14-8-3-2-7(13)6-10(8)18-12/h2-3,6,9H,4-5,13H2,1H3,(H,14,15)
InChIKeyUASVZEUBQXVYGT-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.52
Rot. Bonds2

About 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one

3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one (PubChem CID 114164231) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one
PubChem CID114164231
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2nc3ccc(N)cc3s2)C1=O
InChIInChI=1S/C12H14N4OS/c1-16-5-4-9(11(16)17)15-12-14-8-3-2-7(13)6-10(8)18-12/h2-3,6,9H,4-5,13H2,1H3,(H,14,15)
InChIKeyUASVZEUBQXVYGT-UHFFFAOYSA-N
XLogP1.52
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one (CID 114164231) is 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one is CN1CCC(Nc2nc3ccc(N)cc3s2)C1=O.
What is the InChIKey of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one?
The InChIKey is UASVZEUBQXVYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-16-5-4-9(11(16)17)15-12-14-8-3-2-7(13)6-10(8)18-12/h2-3,6,9H,4-5,13H2,1H3,(H,14,15).
What are the key properties of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one?
3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one has a molecular weight of 262.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 114164231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).