2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

C17H20N4O2S — CID 73369322

IUPAC2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCC(C)(C)C1CC(=O)C2C(=O)N(c3nc4ccccc4s3)NC2N1
InChIInChI=1S/C17H20N4O2S/c1-17(2,3)12-8-10(22)13-14(19-12)20-21(15(13)23)16-18-9-6-4-5-7-11(9)24-16/h4-7,12-14,19-20H,8H2,1-3H3
InChIKeyZJCBNDUAKBTOLX-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.07
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 73369322) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID73369322
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCC(C)(C)C1CC(=O)C2C(=O)N(c3nc4ccccc4s3)NC2N1
InChIInChI=1S/C17H20N4O2S/c1-17(2,3)12-8-10(22)13-14(19-12)20-21(15(13)23)16-18-9-6-4-5-7-11(9)24-16/h4-7,12-14,19-20H,8H2,1-3H3
InChIKeyZJCBNDUAKBTOLX-UHFFFAOYSA-N
XLogP2.07
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369329
2-(1,3-benzothiazol-2-yl)-5-[(2-chlorophenyl)methyl]-6-methyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369355
2-(1,3-benzothiazol-2-yl)-6-methyl-5-[(3-methylphenyl)methyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
CID 73369351
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
5-amino-1-(1,3-benzothiazol-2-yl)pyrazolidin-3-one
CID 139227115
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7335607
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one
CID 6995765
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
ethane;2-(2,3,5,6-tetramethylpiperazin-1-yl)-1,3-benzothiazole;vanadium
CID 158315434

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (CID 73369322) is 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is CC(C)(C)C1CC(=O)C2C(=O)N(c3nc4ccccc4s3)NC2N1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is ZJCBNDUAKBTOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-17(2,3)12-8-10(22)13-14(19-12)20-21(15(13)23)16-18-9-6-4-5-7-11(9)24-16/h4-7,12-14,19-20H,8H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 344.44 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 73369322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).