1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione

C13H13N3O2S — CID 65298783

IUPAC1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(c2nc3ccc(N)cc3s2)C1=O
InChIInChI=1S/C13H13N3O2S/c1-13(2)6-10(17)16(11(13)18)12-15-8-4-3-7(14)5-9(8)19-12/h3-5H,6,14H2,1-2H3
InChIKeyQNLBKPXHTNBSRJ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.17
Rot. Bonds1

About 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione

1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 65298783) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID65298783
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(c2nc3ccc(N)cc3s2)C1=O
InChIInChI=1S/C13H13N3O2S/c1-13(2)6-10(17)16(11(13)18)12-15-8-4-3-7(14)5-9(8)19-12/h3-5H,6,14H2,1-2H3
InChIKeyQNLBKPXHTNBSRJ-UHFFFAOYSA-N
XLogP2.17
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione (CID 65298783) is 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione is CC1(C)CC(=O)N(c2nc3ccc(N)cc3s2)C1=O.
What is the InChIKey of 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is QNLBKPXHTNBSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-13(2)6-10(17)16(11(13)18)12-15-8-4-3-7(14)5-9(8)19-12/h3-5H,6,14H2,1-2H3.
What are the key properties of 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione?
1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 275.33 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-benzothiazol-2-yl)-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 65298783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).