2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

C26H23N3O7S — CID 57210842

About 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid (PubChem CID 57210842) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
• PubChem CID: 57210842
• Molecular Formula: C26H23N3O7S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid
• SMILES: COc1cc(CC(C(=O)c2cc(OC)c(OC)c(OC)c2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1
• InChI: InChI=1S/C26H23N3O7S/c1-33-20-12-16(13-21(34-2)25(20)36-4)24(30)17(9-14-7-8-27-22(10-14)35-3)23(26(31)32)15-5-6-18-19(11-15)29-37-28-18/h5-8,10-13H,9H2,1-4H3,(H,31,32)
• InChIKey: WIXKFFAFJFNCCJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 129.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid (CID 57210842) is 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid.

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

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid is COc1cc(CC(C(=O)c2cc(OC)c(OC)c(OC)c2)=C(C(=O)O)c2ccc3nsnc3c2)ccn1.

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

The InChIKey is WIXKFFAFJFNCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7S/c1-33-20-12-16(13-21(34-2)25(20)36-4)24(30)17(9-14-7-8-27-22(10-14)35-3)23(26(31)32)15-5-6-18-19(11-15)29-37-28-18/h5-8,10-13H,9H2,1-4H3,(H,31,32).

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

2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid has a molecular weight of 521.55 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxy-4-pyridinyl)methyl]-4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 57210842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).