3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one

C28H27N3O6S — CID 19364302

About 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one (PubChem CID 19364302) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one
• PubChem CID: 19364302
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one
• SMILES: COc1cc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(N(C)C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C28H27N3O6S/c1-31(2)19-9-6-16(7-10-19)12-20-25(17-8-11-21-22(13-17)30-38-29-21)27(32)37-28(20,33)18-14-23(34-3)26(36-5)24(15-18)35-4/h6-11,13-15,33H,12H2,1-5H3
• InChIKey: OBSWMUUQLHXSSP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 103.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one (CID 19364302) is 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one is COc1cc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(N(C)C)cc2)cc(OC)c1OC.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one?

The InChIKey is OBSWMUUQLHXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-31(2)19-9-6-16(7-10-19)12-20-25(17-8-11-21-22(13-17)30-38-29-21)27(32)37-28(20,33)18-14-23(34-3)26(36-5)24(15-18)35-4/h6-11,13-15,33H,12H2,1-5H3.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one?

3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one has a molecular weight of 533.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one is sourced from PubChem (CID 19364302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).