3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one

C33H36N2O7S — CID 19364007

About 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one (PubChem CID 19364007) has the molecular formula C33H36N2O7S and a molecular weight of 604.73 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one
• PubChem CID: 19364007
• Molecular Formula: C33H36N2O7S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.22
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC(C)C)c(OC(C)C)c(OC(C)C)c2)cc1
• InChI: InChI=1S/C33H36N2O7S/c1-18(2)39-28-15-21(16-29(40-19(3)4)31(28)41-20(5)6)14-25-30(22-8-13-26-27(17-22)35-43-34-26)32(36)42-33(25,37)23-9-11-24(38-7)12-10-23/h8-13,15-20,37H,14H2,1-7H3
• InChIKey: BIRFHFJWTUCVFS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 109.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one (CID 19364007) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one.

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

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC(C)C)c(OC(C)C)c(OC(C)C)c2)cc1.

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

The InChIKey is BIRFHFJWTUCVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7S/c1-18(2)39-28-15-21(16-29(40-19(3)4)31(28)41-20(5)6)14-25-30(22-8-13-26-27(17-22)35-43-34-26)32(36)42-33(25,37)23-9-11-24(38-7)12-10-23/h8-13,15-20,37H,14H2,1-7H3.

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

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one has a molecular weight of 604.73 g/mol, XLogP of 6.46, 11 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)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one is sourced from PubChem (CID 19364007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).