1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C32H27N3O8S2 — CID 4867907

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4867907) has the molecular formula C32H27N3O8S2 and a molecular weight of 645.72 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4867907
• Molecular Formula: C32H27N3O8S2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.12
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc(OC)c1OC
• InChI: InChI=1S/C32H27N3O8S2/c1-39-20-12-8-11-18-13-21(43-28(18)20)26(36)24-25(19-14-22(40-2)29(42-4)23(15-19)41-3)35(30(38)27(24)37)31-33-34-32(45-31)44-16-17-9-6-5-7-10-17/h5-15,25,37H,16H2,1-4H3
• InChIKey: ZZIUSHLJILKYCX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 133.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 4867907) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc(OC)c1OC.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is ZZIUSHLJILKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O8S2/c1-39-20-12-8-11-18-13-21(43-28(18)20)26(36)24-25(19-14-22(40-2)29(42-4)23(15-19)41-3)35(30(38)27(24)37)31-33-34-32(45-31)44-16-17-9-6-5-7-10-17/h5-15,25,37H,16H2,1-4H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 645.72 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4867907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).