2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane

C24H26F3N3O2S — CID 143800734

About 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane

2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane (PubChem CID 143800734) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane
• PubChem CID: 143800734
• Molecular Formula: C24H26F3N3O2S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane
• SMILES: CCC(F)(F)F.O=CN1CC2CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1
• InChI: InChI=1S/C21H21N3O2S.C3H5F3/c25-14-24-12-16-10-23(11-17(16)13-24)9-15-5-7-18(8-6-15)26-21-22-19-3-1-2-4-20(19)27-21;1-2-3(4,5)6/h1-8,14,16-17H,9-13H2;2H2,1H3
• InChIKey: NCNVOXVHNCUCGF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane?

The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane (CID 143800734) is 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane.

What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane?

The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane is CCC(F)(F)F.O=CN1CC2CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1.

What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane?

The InChIKey is NCNVOXVHNCUCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S.C3H5F3/c25-14-24-12-16-10-23(11-17(16)13-24)9-15-5-7-18(8-6-15)26-21-22-19-3-1-2-4-20(19)27-21;1-2-3(4,5)6/h1-8,14,16-17H,9-13H2;2H2,1H3.

What are the key properties of 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane?

2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane has a molecular weight of 477.55 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane is sourced from PubChem (CID 143800734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).