sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate

C24H17N2NaO4S — CID 74088568

About sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate

sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate (PubChem CID 74088568) has the molecular formula C24H17N2NaO4S and a molecular weight of 452.47 g/mol. Its IUPAC name is sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate.

Molecular Properties

• Compound Name: sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate
• PubChem CID: 74088568
• Molecular Formula: C24H17N2NaO4S
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.08
• IUPAC Name: sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate
• SMILES: COc1ccccc1CC(C(=O)c1ccccc1)=C(C(=O)[O-])c1ccc2nsnc2c1.[Na+]
• InChI: InChI=1S/C24H18N2O4S.Na/c1-30-21-10-6-5-9-16(21)13-18(23(27)15-7-3-2-4-8-15)22(24(28)29)17-11-12-19-20(14-17)26-31-25-19;/h2-12,14H,13H2,1H3,(H,28,29);/q;+1/p-1
• InChIKey: GWCXBGRVADJNAT-UHFFFAOYSA-M
• XLogP: 0.33
• TPSA: 92.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate (CID 74088568) is sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate.

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

The canonical SMILES for sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate is COc1ccccc1CC(C(=O)c1ccccc1)=C(C(=O)[O-])c1ccc2nsnc2c1.[Na+].

What is the InChIKey of sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate?

The InChIKey is GWCXBGRVADJNAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18N2O4S.Na/c1-30-21-10-6-5-9-16(21)13-18(23(27)15-7-3-2-4-8-15)22(24(28)29)17-11-12-19-20(14-17)26-31-25-19;/h2-12,14H,13H2,1H3,(H,28,29);/q;+1/p-1.

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

sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate has a molecular weight of 452.47 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbut-2-enoate is sourced from PubChem (CID 74088568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).