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

C22H22ClN3O3S — CID 67116620

IUPAC[2-(6-chloro-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(c4nc5ccc(Cl)cc5s4)CC3C2)c(OC)c1
InChIInChI=1S/C22H22ClN3O3S/c1-28-16-4-5-17(19(8-16)29-2)21(27)25-9-13-11-26(12-14(13)10-25)22-24-18-6-3-15(23)7-20(18)30-22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHVCAOBUVVPALEM-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.18
Rot. Bonds4

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

[2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 67116620) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is [2-(6-chloro-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-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID67116620
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name[2-(6-chloro-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(c4nc5ccc(Cl)cc5s4)CC3C2)c(OC)c1
InChIInChI=1S/C22H22ClN3O3S/c1-28-16-4-5-17(19(8-16)29-2)21(27)25-9-13-11-26(12-14(13)10-25)22-24-18-6-3-15(23)7-20(18)30-22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHVCAOBUVVPALEM-UHFFFAOYSA-N
XLogP4.18
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(6-chloro-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-(6-chloro-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-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone (CID 67116620) is [2-(6-chloro-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-(6-chloro-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-(6-chloro-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(c4nc5ccc(Cl)cc5s4)CC3C2)c(OC)c1.
What is the InChIKey of [2-(6-chloro-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 HVCAOBUVVPALEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-28-16-4-5-17(19(8-16)29-2)21(27)25-9-13-11-26(12-14(13)10-25)22-24-18-6-3-15(23)7-20(18)30-22/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [2-(6-chloro-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethoxyphenyl)methanone?
[2-(6-chloro-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 443.96 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-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 67116620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).