[2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone

C22H23N3O3S — CID 52916844

IUPAC[2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4nc5ccccc5s4)CC3C2)c(OC)c1
InChIInChI=1S/C22H23N3O3S/c1-27-16-7-8-17(19(9-16)28-2)21(26)24-10-14-12-25(13-15(14)11-24)22-23-18-5-3-4-6-20(18)29-22/h3-9,14-15H,10-13H2,1-2H3
InChIKeyFINDUWPLIUUSHQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.52
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone

[2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 52916844) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID52916844
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC3CN(c4nc5ccccc5s4)CC3C2)c(OC)c1
InChIInChI=1S/C22H23N3O3S/c1-27-16-7-8-17(19(9-16)28-2)21(26)24-10-14-12-25(13-15(14)11-24)22-23-18-5-3-4-6-20(18)29-22/h3-9,14-15H,10-13H2,1-2H3
InChIKeyFINDUWPLIUUSHQ-UHFFFAOYSA-N
XLogP3.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone (CID 52916844) is [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC3CN(c4nc5ccccc5s4)CC3C2)c(OC)c1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is FINDUWPLIUUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-27-16-7-8-17(19(9-16)28-2)21(26)24-10-14-12-25(13-15(14)11-24)22-23-18-5-3-4-6-20(18)29-22/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone?
[2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 409.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 52916844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).