(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone

C24H23N3O6S2 — CID 146448342

About (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone

(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone (PubChem CID 146448342) has the molecular formula C24H23N3O6S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone.

Molecular Properties

• Compound Name: (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone
• PubChem CID: 146448342
• Molecular Formula: C24H23N3O6S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.10
• IUPAC Name: (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone
• SMILES: Cc1nc2c([C@H](O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)cccc2s1
• InChI: InChI=1S/C24H23N3O6S2/c1-14-25-22-18(3-2-4-21(22)34-14)23(28)24(29)26-10-15-12-27(13-16(15)11-26)35(30,31)17-5-6-19-20(9-17)33-8-7-32-19/h2-6,9,23,28H,7-8,10-13H2,1H3/t23-/m0/s1
• InChIKey: GYBSQPQBKFXUAP-QHCPKHFHSA-N
• XLogP: 2.25
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone?

The IUPAC name of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone (CID 146448342) is (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone.

What is the SMILES notation for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone?

The canonical SMILES for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone is Cc1nc2c([C@H](O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)cccc2s1.

What is the InChIKey of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone?

The InChIKey is GYBSQPQBKFXUAP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23N3O6S2/c1-14-25-22-18(3-2-4-21(22)34-14)23(28)24(29)26-10-15-12-27(13-16(15)11-26)35(30,31)17-5-6-19-20(9-17)33-8-7-32-19/h2-6,9,23,28H,7-8,10-13H2,1H3/t23-/m0/s1.

What are the key properties of (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone?

(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone has a molecular weight of 513.60 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-1,3-benzothiazol-4-yl)ethanone is sourced from PubChem (CID 146448342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).