sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate

C26H21N2NaO6S — CID 23705825

About sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate

sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate (PubChem CID 23705825) has the molecular formula C26H21N2NaO6S and a molecular weight of 512.52 g/mol. Its IUPAC name is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate.

Molecular Properties

• Compound Name: sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
• PubChem CID: 23705825
• Molecular Formula: C26H21N2NaO6S
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.10
• IUPAC Name: sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
• SMILES: COc1cc(C/C(C(=O)c2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
• InChI: InChI=1S/C26H22N2O6S.Na/c1-32-21-12-15(13-22(33-2)25(21)34-3)11-18(24(29)16-7-5-4-6-8-16)23(26(30)31)17-9-10-19-20(14-17)28-35-27-19;/h4-10,12-14H,11H2,1-3H3,(H,30,31);/q;+1/p-1/b23-18+
• InChIKey: XLLGAVMCSLGEEX-XHMOQMQQSA-M
• XLogP: 0.35
• TPSA: 110.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?

The IUPAC name of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate (CID 23705825) is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate.

What is the SMILES notation for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?

The canonical SMILES for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate is COc1cc(C/C(C(=O)c2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+].

What is the InChIKey of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?

The InChIKey is XLLGAVMCSLGEEX-XHMOQMQQSA-M. The full InChI is InChI=1S/C26H22N2O6S.Na/c1-32-21-12-15(13-22(33-2)25(21)34-3)11-18(24(29)16-7-5-4-6-8-16)23(26(30)31)17-9-10-19-20(14-17)28-35-27-19;/h4-10,12-14H,11H2,1-3H3,(H,30,31);/q;+1/p-1/b23-18+;.

What are the key properties of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate?

sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate has a molecular weight of 512.52 g/mol, XLogP of 0.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-4-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate is sourced from PubChem (CID 23705825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).