4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid

C28H22N2O9S — CID 57086183

About 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid

4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid (PubChem CID 57086183) has the molecular formula C28H22N2O9S and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid
• PubChem CID: 57086183
• Molecular Formula: C28H22N2O9S
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.10
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid
• SMILES: COC(=O)COc1cc(OC)ccc1CC(C(=O)c1ccc2c(c1)OCO2)=C(C(=O)O)c1ccc2nsnc2c1
• InChI: InChI=1S/C28H22N2O9S/c1-35-18-6-3-15(23(12-18)37-13-25(31)36-2)9-19(27(32)17-5-8-22-24(11-17)39-14-38-22)26(28(33)34)16-4-7-20-21(10-16)30-40-29-20/h3-8,10-12H,9,13-14H2,1-2H3,(H,33,34)
• InChIKey: WZLPMAWLPXYHMU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 143.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid (CID 57086183) is 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid is COC(=O)COc1cc(OC)ccc1CC(C(=O)c1ccc2c(c1)OCO2)=C(C(=O)O)c1ccc2nsnc2c1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid?

The InChIKey is WZLPMAWLPXYHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O9S/c1-35-18-6-3-15(23(12-18)37-13-25(31)36-2)9-19(27(32)17-5-8-22-24(11-17)39-14-38-22)26(28(33)34)16-4-7-20-21(10-16)30-40-29-20/h3-8,10-12H,9,13-14H2,1-2H3,(H,33,34).

What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid?

4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid has a molecular weight of 562.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57086183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).