2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole

C42H22N8O2S2 — CID 141045094

About 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole

2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole (PubChem CID 141045094) has the molecular formula C42H22N8O2S2 and a molecular weight of 734.83 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole
• PubChem CID: 141045094
• Molecular Formula: C42H22N8O2S2
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.13
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole
• SMILES: c1ccc2nc(-c3nc4cc(-c5cnon5)c(Sc5cccc6ccccc56)c(-c5nc6ccccc6s5)c4nc3-c3nc4ccccc4o3)ncc2c1
• InChI: InChI=1S/C42H22N8O2S2/c1-3-13-25-23(10-1)12-9-19-33(25)53-39-26(31-22-44-52-50-31)20-30-36(35(39)42-48-29-16-6-8-18-34(29)54-42)49-38(41-47-28-15-5-7-17-32(28)51-41)37(45-30)40-43-21-24-11-2-4-14-27(24)46-40/h1-22H
• InChIKey: IDLMDIZVRFJUGZ-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 129.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole (CID 141045094) is 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole is c1ccc2nc(-c3nc4cc(-c5cnon5)c(Sc5cccc6ccccc56)c(-c5nc6ccccc6s5)c4nc3-c3nc4ccccc4o3)ncc2c1.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole?

The InChIKey is IDLMDIZVRFJUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N8O2S2/c1-3-13-25-23(10-1)12-9-19-33(25)53-39-26(31-22-44-52-50-31)20-30-36(35(39)42-48-29-16-6-8-18-34(29)54-42)49-38(41-47-28-15-5-7-17-32(28)51-41)37(45-30)40-43-21-24-11-2-4-14-27(24)46-40/h1-22H.

What are the key properties of 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole?

2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole has a molecular weight of 734.83 g/mol, XLogP of 10.68, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzothiazol-2-yl)-7-naphthalen-1-ylsulfanyl-6-(1,2,5-oxadiazol-3-yl)-3-quinazolin-2-ylquinoxalin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141045094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).