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

C22H18N4O4S2 — CID 156875988

IUPAC[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone
SMILESO=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)COC1
InChIInChI=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
InChIKeyZZWCCOLGOPQHEG-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.54
Rot. Bonds4

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 CID156875988
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone
SMILESO=C(N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)COC1
InChIInChI=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
InChIKeyZZWCCOLGOPQHEG-UHFFFAOYSA-N
XLogP2.54
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
CID 156875997
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[(3R)-3-pyridin-2-yloxolan-3-yl]methanone
CID 156875683
[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone
CID 156875922
(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
(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
CID 156876015
2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875728
(2S)-2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875978
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 156875806
tert-butyl N-[2-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-chlorophenyl)-2-oxoethyl]carbamate
CID 166772733
1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
CID 156875771
(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 156876021
1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 72846077

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).