2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid

C31H24N2O5S — CID 56992215

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid (PubChem CID 56992215) has the molecular formula C31H24N2O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
• PubChem CID: 56992215
• Molecular Formula: C31H24N2O5S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.14
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid
• SMILES: COc1cccc(CC(C(=O)c2ccc(OCc3ccccc3)cc2)=C(C(=O)O)c2ccc3nsnc3c2)c1
• InChI: InChI=1S/C31H24N2O5S/c1-37-25-9-5-8-21(16-25)17-26(29(31(35)36)23-12-15-27-28(18-23)33-39-32-27)30(34)22-10-13-24(14-11-22)38-19-20-6-3-2-4-7-20/h2-16,18H,17,19H2,1H3,(H,35,36)
• InChIKey: GZFPHFFUTFVAMM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 98.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
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 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid (CID 56992215) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid.

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

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid is COc1cccc(CC(C(=O)c2ccc(OCc3ccccc3)cc2)=C(C(=O)O)c2ccc3nsnc3c2)c1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid?

The InChIKey is GZFPHFFUTFVAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O5S/c1-37-25-9-5-8-21(16-25)17-26(29(31(35)36)23-12-15-27-28(18-23)33-39-32-27)30(34)22-10-13-24(14-11-22)38-19-20-6-3-2-4-7-20/h2-16,18H,17,19H2,1H3,(H,35,36).

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

2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid has a molecular weight of 536.61 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxo-4-(4-phenylmethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 56992215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).