4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate

C22H17N5O4S — CID 10906423

About 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 10906423) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 10906423
• Molecular Formula: C22H17N5O4S
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.10
• IUPAC Name: 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate
• SMILES: COc1ccccc1-[n+]1noc([O-])c1-c1csc(NCc2ccc3cccnc3c2O)n1
• InChI: InChI=1S/C22H17N5O4S/c1-30-17-7-3-2-6-16(17)27-19(21(29)31-26-27)15-12-32-22(25-15)24-11-14-9-8-13-5-4-10-23-18(13)20(14)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29)
• InChIKey: OPRLYCPQNSXZKJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 10906423) is 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccccc1-[n+]1noc([O-])c1-c1csc(NCc2ccc3cccnc3c2O)n1.

What is the InChIKey of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is OPRLYCPQNSXZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c1-30-17-7-3-2-6-16(17)27-19(21(29)31-26-27)15-12-32-22(25-15)24-11-14-9-8-13-5-4-10-23-18(13)20(14)28/h2-10,12H,11H2,1H3,(H2-,24,25,26,28,29).

What are the key properties of 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate?

4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 447.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(8-hydroxyquinolin-7-yl)methylamino]-1,3-thiazol-4-yl]-3-(2-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 10906423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).