2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid

C25H20N2O4S — CID 73412295

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid (PubChem CID 73412295) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid
• PubChem CID: 73412295
• Molecular Formula: C25H20N2O4S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.11
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid
• SMILES: COc1ccc(CC(C(=O)c2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1C
• InChI: InChI=1S/C25H20N2O4S/c1-15-12-16(8-11-22(15)31-2)13-19(24(28)17-6-4-3-5-7-17)23(25(29)30)18-9-10-20-21(14-18)27-32-26-20/h3-12,14H,13H2,1-2H3,(H,29,30)
• InChIKey: MEGQWLCLWRIWBY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid (CID 73412295) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid is COc1ccc(CC(C(=O)c2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1C.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid?

The InChIKey is MEGQWLCLWRIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-15-12-16(8-11-22(15)31-2)13-19(24(28)17-6-4-3-5-7-17)23(25(29)30)18-9-10-20-21(14-18)27-32-26-20/h3-12,14H,13H2,1-2H3,(H,29,30).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid?

2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid has a molecular weight of 444.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-methoxy-3-methylphenyl)methyl]-4-oxo-4-phenylbut-2-enoic acid is sourced from PubChem (CID 73412295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).