[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone

C₂₂H₁₈N₄O₄S₂ — CID 156875988

About [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone

[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone (PubChem CID 156875988) has the molecular formula C₂₂H₁₈N₄O₄S₂ and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone
• PubChem CID: 156875988
• Molecular Formula: C₂₂H₁₈N₄O₄S₂
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.08
• IUPAC Name: [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone
• SMILES: O=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)COC1
• InChI: InChI=1S/C22H18N4O4S2/c27-21(22(12-30-13-22)16-4-2-1-3-5-16)25-9-15-10-26(24-19(15)11-25)32(28,29)17-6-7-18-20(8-17)31-14-23-18/h1-8,10,14H,9,11-13H2
• InChIKey: ZZWCCOLGOPQHEG-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone?

The IUPAC name of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone (CID 156875988) is [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone.

What is the SMILES notation for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone?

The canonical SMILES for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone is O=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)COC1.

What is the InChIKey of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone?

The InChIKey is ZZWCCOLGOPQHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c27-21(22(12-30-13-22)16-4-2-1-3-5-16)25-9-15-10-26(24-19(15)11-25)32(28,29)17-6-7-18-20(8-17)31-14-23-18/h1-8,10,14H,9,11-13H2.

What are the key properties of [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone?

[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone has a molecular weight of 466.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone is sourced from PubChem (CID 156875988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156875988 — identifiers, structure, computed properties (public domain)

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