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

C32H26N3NaO4S — CID 23705841

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

sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate (PubChem CID 23705841) has the molecular formula C32H26N3NaO4S and a molecular weight of 571.63 g/mol. Its IUPAC name is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate.

Molecular Properties

• Compound Name: sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate
• PubChem CID: 23705841
• Molecular Formula: C32H26N3NaO4S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.15
• IUPAC Name: sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate
• SMILES: CN(C)c1ccc(C/C(C(=O)c2ccc(OCc3ccccc3)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
• InChI: InChI=1S/C32H27N3O4S.Na/c1-35(2)25-13-8-21(9-14-25)18-27(30(32(37)38)24-12-17-28-29(19-24)34-40-33-28)31(36)23-10-15-26(16-11-23)39-20-22-6-4-3-5-7-22;/h3-17,19H,18,20H2,1-2H3,(H,37,38);/q;+1/p-1/b30-27+
• InChIKey: TYRNXAXHNDMFQY-CXTQECRMSA-M
• XLogP: 1.97
• TPSA: 95.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate?

The IUPAC name of sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate (CID 23705841) is sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate.

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

The canonical SMILES for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate is CN(C)c1ccc(C/C(C(=O)c2ccc(OCc3ccccc3)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+].

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

The InChIKey is TYRNXAXHNDMFQY-CXTQECRMSA-M. The full InChI is InChI=1S/C32H27N3O4S.Na/c1-35(2)25-13-8-21(9-14-25)18-27(30(32(37)38)24-12-17-28-29(19-24)34-40-33-28)31(36)23-10-15-26(16-11-23)39-20-22-6-4-3-5-7-22;/h3-17,19H,18,20H2,1-2H3,(H,37,38);/q;+1/p-1/b30-27+;.

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

sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate has a molecular weight of 571.63 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E)-2-(2,1,3-benzothiadiazol-5-yl)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoate is sourced from PubChem (CID 23705841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).