1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione

C13H13N3O4S — CID 13255448

About 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione

1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione (PubChem CID 13255448) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione.

Molecular Properties

• Compound Name: 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione
• PubChem CID: 13255448
• Molecular Formula: C13H13N3O4S
• Molecular Weight: 307.33 g/mol
• Exact Mass: 307.06
• IUPAC Name: 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione
• SMILES: CN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1=O
• InChI: InChI=1S/C13H13N3O4S/c1-13(2)4-6-8(7(17)5-13)21-11(14-6)16-10(19)9(18)15(3)12(16)20/h4-5H2,1-3H3
• InChIKey: RYNSUOBQNJGBQM-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 87.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.33
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?

The IUPAC name of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione (CID 13255448) is 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione.

What is the SMILES notation for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?

The canonical SMILES for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione is CN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1=O.

What is the InChIKey of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?

The InChIKey is RYNSUOBQNJGBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-13(2)4-6-8(7(17)5-13)21-11(14-6)16-10(19)9(18)15(3)12(16)20/h4-5H2,1-3H3.

What are the key properties of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?

1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione has a molecular weight of 307.33 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione is sourced from PubChem (CID 13255448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).