2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

C43H30N6O8S4 — CID 46831047

About 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (PubChem CID 46831047) has the molecular formula C43H30N6O8S4 and a molecular weight of 887.01 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
• PubChem CID: 46831047
• Molecular Formula: C43H30N6O8S4
• Molecular Weight: 887.01 g/mol
• Exact Mass: 886.10
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
• SMILES: Cc1coc2c(-c3nnc(N4C(=O)CSC4c4ccc5c(c4)OCO5)s3)cc(Cc3cc(-c4nnc(N5C(=O)CSC5c5ccc6c(c5)OCO6)s4)c4occ(C)c4c3)cc12
• InChI: InChI=1S/C43H30N6O8S4/c1-20-14-52-36-26(20)8-22(10-28(36)38-44-46-42(60-38)48-34(50)16-58-40(48)24-3-5-30-32(12-24)56-18-54-30)7-23-9-27-21(2)15-53-37(27)29(11-23)39-45-47-43(61-39)49-35(51)17-59-41(49)25-4-6-31-33(13-25)57-19-55-31/h3-6,8-15,40-41H,7,16-19H2,1-2H3
• InChIKey: RKUZUUKQSAWUJK-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 155.38 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.01
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (CID 46831047) is 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is Cc1coc2c(-c3nnc(N4C(=O)CSC4c4ccc5c(c4)OCO5)s3)cc(Cc3cc(-c4nnc(N5C(=O)CSC5c5ccc6c(c5)OCO6)s4)c4occ(C)c4c3)cc12.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

The InChIKey is RKUZUUKQSAWUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N6O8S4/c1-20-14-52-36-26(20)8-22(10-28(36)38-44-46-42(60-38)48-34(50)16-58-40(48)24-3-5-30-32(12-24)56-18-54-30)7-23-9-27-21(2)15-53-37(27)29(11-23)39-45-47-43(61-39)49-35(51)17-59-41(49)25-4-6-31-33(13-25)57-19-55-31/h3-6,8-15,40-41H,7,16-19H2,1-2H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 887.01 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-3-[5-[5-[[7-[5-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-5-yl]methyl]-3-methyl-1-benzofuran-7-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 46831047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).