3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]

C24H24N4O4S2 — CID 170068068

About 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]

3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane] (PubChem CID 170068068) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane].

Molecular Properties

• Compound Name: 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]
• PubChem CID: 170068068
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]
• SMILES: COc1cc(OCC2=CS3(C)C(=N2)C32CCOCC2)c2cc(-c3cn4nc(C)sc4n3)oc2c1
• InChI: InChI=1S/C24H24N4O4S2/c1-14-27-28-11-18(26-23(28)33-14)21-10-17-19(8-16(29-2)9-20(17)32-21)31-12-15-13-34(3)22(25-15)24(34)4-6-30-7-5-24/h8-11,13H,4-7,12H2,1-3H3
• InChIKey: NMYKIGRTRBOURN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]?

The IUPAC name of 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane] (CID 170068068) is 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane].

What is the SMILES notation for 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]?

The canonical SMILES for 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane] is COc1cc(OCC2=CS3(C)C(=N2)C32CCOCC2)c2cc(-c3cn4nc(C)sc4n3)oc2c1.

What is the InChIKey of 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]?

The InChIKey is NMYKIGRTRBOURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-14-27-28-11-18(26-23(28)33-14)21-10-17-19(8-16(29-2)9-20(17)32-21)31-12-15-13-34(3)22(25-15)24(34)4-6-30-7-5-24/h8-11,13H,4-7,12H2,1-3H3.

What are the key properties of 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]?

3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane] has a molecular weight of 496.61 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane] is sourced from PubChem (CID 170068068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).