5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C23H22N4O2S — CID 58045167

IUPAC5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O2S/c1-23(2,3)20-17-18(25-26-20)21(28)27(19(17)13-9-5-7-11-15(13)29-4)22-24-14-10-6-8-12-16(14)30-22/h5-12,19H,1-4H3,(H,25,26)
InChIKeyDVECBAPIBXKCTO-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.08
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58045167) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58045167
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O2S/c1-23(2,3)20-17-18(25-26-20)21(28)27(19(17)13-9-5-7-11-15(13)29-4)22-24-14-10-6-8-12-16(14)30-22/h5-12,19H,1-4H3,(H,25,26)
InChIKeyDVECBAPIBXKCTO-UHFFFAOYSA-N
XLogP5.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 145485479
1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58045266
3-tert-butyl-5-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045314
5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 58045114
1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 123425975
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4901707
3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 145485485
(4S)-4-(2-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 937617
3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365509
(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6037284
4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3381782

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58045167) is 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is DVECBAPIBXKCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-23(2,3)20-17-18(25-26-20)21(28)27(19(17)13-9-5-7-11-15(13)29-4)22-24-14-10-6-8-12-16(14)30-22/h5-12,19H,1-4H3,(H,25,26).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 418.52 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58045167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).