3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one

C27H23N3O5S — CID 19364159

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one (PubChem CID 19364159) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one
• PubChem CID: 19364159
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one
• SMILES: CN(C)c1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C27H23N3O5S/c1-30(2)19-7-3-16(4-8-19)13-20-25(17-5-9-21-22(14-17)29-36-28-21)26(31)35-27(20,32)18-6-10-23-24(15-18)34-12-11-33-23/h3-10,14-15,32H,11-13H2,1-2H3
• InChIKey: LDPWDTOAQFCGFK-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one (CID 19364159) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one is CN(C)c1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one?

The InChIKey is LDPWDTOAQFCGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-30(2)19-7-3-16(4-8-19)13-20-25(17-5-9-21-22(14-17)29-36-28-21)26(31)35-27(20,32)18-6-10-23-24(15-18)34-12-11-33-23/h3-10,14-15,32H,11-13H2,1-2H3.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one?

3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one has a molecular weight of 501.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one is sourced from PubChem (CID 19364159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).