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

C23H20N4O2S2 — CID 156875922

IUPAC[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone
SMILESO=C(N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)CCOC1
InChIInChI=1S/C23H20N4O2S2/c28-22(23(8-9-29-14-23)17-4-2-1-3-5-17)26-11-16-12-27(25-20(16)13-26)31-18-6-7-19-21(10-18)30-15-24-19/h1-7,10,12,15H,8-9,11,13-14H2
InChIKeyIYFBNGHGCRWJBN-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.25
Rot. Bonds4

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

[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone (PubChem CID 156875922) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone
PubChem CID156875922
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone
SMILESO=C(N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)CCOC1
InChIInChI=1S/C23H20N4O2S2/c28-22(23(8-9-29-14-23)17-4-2-1-3-5-17)26-11-16-12-27(25-20(16)13-26)31-18-6-7-19-21(10-18)30-15-24-19/h1-7,10,12,15H,8-9,11,13-14H2
InChIKeyIYFBNGHGCRWJBN-UHFFFAOYSA-N
XLogP4.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxetan-3-yl)methanone
CID 156875988
1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-hydroxy-2-phenylethanone
CID 156875771
[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-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
CID 156875997
2-amino-1-[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-chlorophenyl)ethanone
CID 156875787
1-(1,3-benzothiazol-6-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 72846077
N-[4-(hydroxymethyl)oxan-4-yl]-1,3-benzothiazole-6-carboxamide
CID 104630575
2-amino-6-(4-phenyloxane-4-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 166354761
(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

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone (CID 156875922) is [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone is O=C(N1Cc2cn(Sc3ccc4ncsc4c3)nc2C1)C1(c2ccccc2)CCOC1.
What is the InChIKey of [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone?
The InChIKey is IYFBNGHGCRWJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c28-22(23(8-9-29-14-23)17-4-2-1-3-5-17)26-11-16-12-27(25-20(16)13-26)31-18-6-7-19-21(10-18)30-15-24-19/h1-7,10,12,15H,8-9,11,13-14H2.
What are the key properties of [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone?
[2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone has a molecular weight of 448.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenyloxolan-3-yl)methanone is sourced from PubChem (CID 156875922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).