(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

C27H27N3O6S — CID 40841275

About (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40841275) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 40841275
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1
• InChI: InChI=1S/C27H27N3O6S/c1-3-4-5-11-34-19-8-6-7-17(14-19)23-22(25(32)26(33)30(23)27-29-28-16(2)37-27)24(31)18-9-10-20-21(15-18)36-13-12-35-20/h6-10,14-15,23,31H,3-5,11-13H2,1-2H3/t23-/m1/s1
• InChIKey: CQYHQWSBZWRUPM-HSZRJFAPSA-N
• XLogP: 4.81
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 40841275) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1.

What is the InChIKey of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CQYHQWSBZWRUPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-3-4-5-11-34-19-8-6-7-17(14-19)23-22(25(32)26(33)30(23)27-29-28-16(2)37-27)24(31)18-9-10-20-21(15-18)36-13-12-35-20/h6-10,14-15,23,31H,3-5,11-13H2,1-2H3/t23-/m1/s1.

What are the key properties of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 521.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40841275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).