1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone

C20H16N4O2S2 — CID 156875771

IUPAC1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1
InChIInChI=1S/C20H16N4O2S2/c25-19(13-4-2-1-3-5-13)20(26)23-9-14-10-24(22-17(14)11-23)28-15-6-7-16-18(8-15)27-12-21-16/h1-8,10,12,19,25H,9,11H2
InChIKeyDNGAFJYUWXJGBD-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.62
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone

1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone (PubChem CID 156875771) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
PubChem CID156875771
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC Name1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1
InChIInChI=1S/C20H16N4O2S2/c25-19(13-4-2-1-3-5-13)20(26)23-9-14-10-24(22-17(14)11-23)28-15-6-7-16-18(8-15)27-12-21-16/h1-8,10,12,19,25H,9,11H2
InChIKeyDNGAFJYUWXJGBD-UHFFFAOYSA-N
XLogP3.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone (CID 156875771) is 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone is O=C(C(O)c1ccccc1)N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is DNGAFJYUWXJGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c25-19(13-4-2-1-3-5-13)20(26)23-9-14-10-24(22-17(14)11-23)28-15-6-7-16-18(8-15)27-12-21-16/h1-8,10,12,19,25H,9,11H2.
What are the key properties of 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone?
1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 408.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 156875771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).