2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole

C155H94N24O3S3 — CID 158589910

About 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole (PubChem CID 158589910) has the molecular formula C155H94N24O3S3 and a molecular weight of 2436.82 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
• PubChem CID: 158589910
• Molecular Formula: C155H94N24O3S3
• Molecular Weight: 2436.82 g/mol
• Exact Mass: 2434.71
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
• SMILES: Cc1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12.c1cncc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6o5)nc(-c5cccc6nccnc56)n4)c3)o2)c1
• InChI: InChI=1S/C46H30N6S.C45H28N6S.C32H18N8O2.C32H18N4OS/c1-29-18-20-30(21-19-29)44-50-51-45(52(44)37-13-3-2-4-14-37)33-11-7-10-31(24-33)34-25-35(27-36(26-34)46-49-40-16-5-6-17-41(40)53-46)39-28-32-12-8-22-47-42(32)43-38(39)15-9-23-48-43;1-3-12-29(13-4-1)43-49-50-44(51(43)36-17-5-2-6-18-36)32-15-9-14-30(24-32)33-25-34(27-35(26-33)45-48-39-20-7-8-21-40(39)52-45)38-28-31-16-10-22-46-41(31)42-37(38)19-11-23-47-42;1-2-12-27-23(10-1)38-32(41-27)26-17-25(36-29(37-26)22-9-4-11-24-28(22)35-15-14-34-24)19-6-3-7-20(16-19)30-39-40-31(42-30)21-8-5-13-33-18-21;1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h2-28H,1H3;1-28H;1-18H;1-18H
• InChIKey: HUHWCYULKWDLLS-UHFFFAOYSA-N
• XLogP: 38.13
• TPSA: 332.86 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.82
LogP ≤ 5	38.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole (CID 158589910) is 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole is Cc1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1.c1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12.c1cncc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6o5)nc(-c5cccc6nccnc56)n4)c3)o2)c1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?

The InChIKey is HUHWCYULKWDLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6S.C45H28N6S.C32H18N8O2.C32H18N4OS/c1-29-18-20-30(21-19-29)44-50-51-45(52(44)37-13-3-2-4-14-37)33-11-7-10-31(24-33)34-25-35(27-36(26-34)46-49-40-16-5-6-17-41(40)53-46)39-28-32-12-8-22-47-42(32)43-38(39)15-9-23-48-43;1-3-12-29(13-4-1)43-49-50-44(51(43)36-17-5-2-6-18-36)32-15-9-14-30(24-32)33-25-34(27-35(26-33)45-48-39-20-7-8-21-40(39)52-45)38-28-31-16-10-22-46-41(31)42-37(38)19-11-23-47-42;1-2-12-27-23(10-1)38-32(41-27)26-17-25(36-29(37-26)22-9-4-11-24-28(22)35-15-14-34-24)19-6-3-7-20(16-19)30-39-40-31(42-30)21-8-5-13-33-18-21;1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h2-28H,1H3;1-28H;1-18H;1-18H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?

2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole has a molecular weight of 2436.82 g/mol, XLogP of 38.13, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 158589910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).