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

C28H21FN4O4S — CID 57077541

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

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (PubChem CID 57077541) 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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
• PubChem CID: 57077541
• 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-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid
• SMILES: CC(C)Oc1ccc(C(=O)C(Cc2ccc3nccnc3c2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
• InChI: InChI=1S/C28H21FN4O4S/c1-15(2)37-25-8-5-18(13-20(25)29)27(34)19(11-16-3-6-21-23(12-16)31-10-9-30-21)26(28(35)36)17-4-7-22-24(14-17)33-38-32-22/h3-10,12-15H,11H2,1-2H3,(H,35,36)
• InChIKey: JXOIROGVGAPTIZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 115.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.52
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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid (CID 57077541) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is CC(C)Oc1ccc(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-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid?

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

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

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid has a molecular weight of 528.57 g/mol, XLogP of 5.52, 8 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-propan-2-yloxyphenyl)-4-oxo-3-(quinoxalin-6-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 57077541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).