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

C27H23N2NaO7S — CID 74088602

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

sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate (PubChem CID 74088602) has the molecular formula C27H23N2NaO7S and a molecular weight of 542.55 g/mol. Its IUPAC name is sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate.

Molecular Properties

• Compound Name: sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate
• PubChem CID: 74088602
• Molecular Formula: C27H23N2NaO7S
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.11
• IUPAC Name: sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate
• SMILES: COc1ccccc1CC(C(=O)c1cc(OC)c(OC)c(OC)c1)=C(C(=O)[O-])c1ccc2nsnc2c1.[Na+]
• InChI: InChI=1S/C27H24N2O7S.Na/c1-33-21-8-6-5-7-15(21)11-18(24(27(31)32)16-9-10-19-20(12-16)29-37-28-19)25(30)17-13-22(34-2)26(36-4)23(14-17)35-3;/h5-10,12-14H,11H2,1-4H3,(H,31,32);/q;+1/p-1
• InChIKey: XKMLRHACPOSBKS-UHFFFAOYSA-M
• XLogP: 0.36
• TPSA: 119.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(3,4,5-trimethoxyphenyl)but-2-enoate?

The IUPAC name of sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate (CID 74088602) is sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate.

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

The canonical SMILES for sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate is COc1ccccc1CC(C(=O)c1cc(OC)c(OC)c(OC)c1)=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-(3,4,5-trimethoxyphenyl)but-2-enoate?

The InChIKey is XKMLRHACPOSBKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N2O7S.Na/c1-33-21-8-6-5-7-15(21)11-18(24(27(31)32)16-9-10-19-20(12-16)29-37-28-19)25(30)17-13-22(34-2)26(36-4)23(14-17)35-3;/h5-10,12-14H,11H2,1-4H3,(H,31,32);/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-(3,4,5-trimethoxyphenyl)but-2-enoate?

sodium 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoate has a molecular weight of 542.55 g/mol, XLogP of 0.36, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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-(3,4,5-trimethoxyphenyl)but-2-enoate is sourced from PubChem (CID 74088602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).