(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one

C22H20N4O4S2 — CID 168755264

About (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one

(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one (PubChem CID 168755264) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one
• PubChem CID: 168755264
• Molecular Formula: C22H20N4O4S2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.09
• IUPAC Name: (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one
• SMILES: C[C@](CO)(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)c1ccccc1
• InChI: InChI=1S/C22H20N4O4S2/c1-22(13-27,16-5-3-2-4-6-16)21(28)25-10-15-11-26(24-19(15)12-25)32(29,30)17-7-8-18-20(9-17)31-14-23-18/h2-9,11,14,27H,10,12-13H2,1H3/t22-/m1/s1
• InChIKey: BKVLIOWLZKBVJA-JOCHJYFZSA-N
• XLogP: 2.52
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one?

The IUPAC name of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one (CID 168755264) is (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one.

What is the SMILES notation for (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one?

The canonical SMILES for (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one is C[C@](CO)(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)c1ccccc1.

What is the InChIKey of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one?

The InChIKey is BKVLIOWLZKBVJA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-22(13-27,16-5-3-2-4-6-16)21(28)25-10-15-11-26(24-19(15)12-25)32(29,30)17-7-8-18-20(9-17)31-14-23-18/h2-9,11,14,27H,10,12-13H2,1H3/t22-/m1/s1.

What are the key properties of (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one?

(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one has a molecular weight of 468.56 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 168755264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).