2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid

C27H20N4O5S — CID 57077487

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (PubChem CID 57077487) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
• PubChem CID: 57077487
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
• SMILES: COc1ccc(OC)c(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)c1
• InChI: InChI=1S/C27H20N4O5S/c1-35-17-5-8-24(36-2)18(14-17)26(32)19(11-15-3-6-20-22(12-15)29-10-9-28-20)25(27(33)34)16-4-7-21-23(13-16)31-37-30-21/h3-10,12-14H,11H2,1-2H3,(H,33,34)
• InChIKey: PGSCGQYKUSZRNX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 124.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (CID 57077487) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid.

What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is COc1ccc(OC)c(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)c1.

What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?

The InChIKey is PGSCGQYKUSZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5S/c1-35-17-5-8-24(36-2)18(14-17)26(32)19(11-15-3-6-20-22(12-15)29-10-9-28-20)25(27(33)34)16-4-7-21-23(13-16)31-37-30-21/h3-10,12-14H,11H2,1-2H3,(H,33,34).

What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?

2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid has a molecular weight of 512.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(2,5-dimethoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 57077487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).