1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C13H11N3O3S — CID 107802173

IUPAC1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2ccc3ncsc3c2)C1=O
InChIInChI=1S/C13H11N3O3S/c1-13(2)10(17)15-12(19)16(11(13)18)7-3-4-8-9(5-7)20-6-14-8/h3-6H,1-2H3,(H,15,17,19)
InChIKeyBELUEMMGBAQVBX-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.91
Rot. Bonds1

About 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 107802173) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID107802173
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2ccc3ncsc3c2)C1=O
InChIInChI=1S/C13H11N3O3S/c1-13(2)10(17)15-12(19)16(11(13)18)7-3-4-8-9(5-7)20-6-14-8/h3-6H,1-2H3,(H,15,17,19)
InChIKeyBELUEMMGBAQVBX-UHFFFAOYSA-N
XLogP1.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione
CID 107806707
1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112600474
1-(1,3-benzothiazol-6-yl)-4-methylimidazolidin-2-one
CID 59636211
1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598230
3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
CID 114002839
3-(1,3-benzothiazol-6-yl)-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 107802192
5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one
CID 96599066
1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione
CID 107806702
2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 22292619
3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
CID 107806447
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
2-(1,3-benzothiazol-6-yl)triazol-4-amine
CID 107806802

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 107802173) is 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(c2ccc3ncsc3c2)C1=O.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BELUEMMGBAQVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-13(2)10(17)15-12(19)16(11(13)18)7-3-4-8-9(5-7)20-6-14-8/h3-6H,1-2H3,(H,15,17,19).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 289.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 107802173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).