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

C28H21FN4O4S — CID 57026516

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

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (PubChem CID 57026516) has the molecular formula C28H21FN4O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid.

Molecular Properties

• Compound Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
• PubChem CID: 57026516
• Molecular Formula: C28H21FN4O4S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.13
• IUPAC Name: 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
• SMILES: CCCOc1ccc(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
• InChI: InChI=1S/C28H21FN4O4S/c1-2-11-37-25-8-5-18(14-20(25)29)27(34)19(12-16-3-6-21-23(13-16)31-10-9-30-21)26(28(35)36)17-4-7-22-24(15-17)33-38-32-22/h3-10,13-15H,2,11-12H2,1H3,(H,35,36)
• InChIKey: YDTILTHLUAHPMC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 115.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?

The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (CID 57026516) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid.

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

The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is CCCOc1ccc(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F.

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

The InChIKey is YDTILTHLUAHPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4S/c1-2-11-37-25-8-5-18(14-20(25)29)27(34)19(12-16-3-6-21-23(13-16)31-10-9-30-21)26(28(35)36)17-4-7-22-24(15-17)33-38-32-22/h3-10,13-15H,2,11-12H2,1H3,(H,35,36).

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

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid has a molecular weight of 528.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 57026516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).