3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C22H13Cl2N7O4 — CID 87989359

About 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 87989359) has the molecular formula C22H13Cl2N7O4 and a molecular weight of 510.30 g/mol. Its IUPAC name is 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 87989359
• Molecular Formula: C22H13Cl2N7O4
• Molecular Weight: 510.30 g/mol
• Exact Mass: 509.04
• IUPAC Name: 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(Cl)c(Cl)c3)o2)c1
• InChI: InChI=1S/C22H13Cl2N7O4/c23-15-6-4-13(9-16(15)24)26-18-19(28-21-20(27-18)30-35-31-21)29-25-10-14-5-7-17(34-14)11-2-1-3-12(8-11)22(32)33/h1-10H,(H,32,33)(H,26,27,30)(H,28,29,31)/b25-10+
• InChIKey: SBVWEGLNKYTKIN-KIBLKLHPSA-N
• XLogP: 5.47
• TPSA: 151.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.30
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 87989359) is 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(Cl)c(Cl)c3)o2)c1.

What is the InChIKey of 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is SBVWEGLNKYTKIN-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H13Cl2N7O4/c23-15-6-4-13(9-16(15)24)26-18-19(28-21-20(27-18)30-35-31-21)29-25-10-14-5-7-17(34-14)11-2-1-3-12(8-11)22(32)33/h1-10H,(H,32,33)(H,26,27,30)(H,28,29,31)/b25-10+.

What are the key properties of 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 510.30 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[[6-(3,4-dichloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 87989359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).