5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C130H89N13O8S5 — CID 158089418

About 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 158089418) has the molecular formula C130H89N13O8S5 and a molecular weight of 2121.56 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 158089418
• Molecular Formula: C130H89N13O8S5
• Molecular Weight: 2121.56 g/mol
• Exact Mass: 2119.56
• IUPAC Name: 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O.CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)cc1S3(=O)=O.CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5s4)cc2)cc1S3(=O)=O.CCc1nc2cccc3c2n1-c1ccc(-c2ccc4cc(-c5ccc6ccccc6c5)ccc4c2)cc1S3(=O)=O
• InChI: InChI=1S/C35H24N2O2S.C34H24N4O2S.C33H22N4O2S.C28H19N3O2S2/c1-2-34-36-30-8-5-9-32-35(30)37(34)31-17-16-29(21-33(31)40(32,38)39)28-15-14-26-19-25(12-13-27(26)20-28)24-11-10-22-6-3-4-7-23(22)18-24;1-2-32-35-27-12-8-14-30-33(27)38(32)29-20-19-24(21-31(29)41(30,39)40)22-15-17-23(18-16-22)34-36-26-11-6-7-13-28(26)37(34)25-9-4-3-5-10-25;1-2-30-35-26-6-3-7-28-33(26)37(30)27-17-15-24(19-29(27)40(28,38)39)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25;1-2-26-29-21-7-5-9-24-27(21)31(26)22-15-14-19(16-25(22)35(24,32)33)17-10-12-18(13-11-17)28-30-20-6-3-4-8-23(20)34-28/h3-21H,2H2,1H3;3-21H,2H2,1H3;3-19H,2H2,1H3;3-16H,2H2,1H3
• InChIKey: FNXKOUBUSRJHJI-UHFFFAOYSA-N
• XLogP: 29.62
• TPSA: 264.33 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.56
LogP ≤ 5	29.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 158089418) is 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1S3(=O)=O.CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)cc1S3(=O)=O.CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5s4)cc2)cc1S3(=O)=O.CCc1nc2cccc3c2n1-c1ccc(-c2ccc4cc(-c5ccc6ccccc6c5)ccc4c2)cc1S3(=O)=O.

What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is FNXKOUBUSRJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O2S.C34H24N4O2S.C33H22N4O2S.C28H19N3O2S2/c1-2-34-36-30-8-5-9-32-35(30)37(34)31-17-16-29(21-33(31)40(32,38)39)28-15-14-26-19-25(12-13-27(26)20-28)24-11-10-22-6-3-4-7-23(22)18-24;1-2-32-35-27-12-8-14-30-33(27)38(32)29-20-19-24(21-31(29)41(30,39)40)22-15-17-23(18-16-22)34-36-26-11-6-7-13-28(26)37(34)25-9-4-3-5-10-25;1-2-30-35-26-6-3-7-28-33(26)37(30)27-17-15-24(19-29(27)40(28,38)39)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25;1-2-26-29-21-7-5-9-24-27(21)31(26)22-15-14-19(16-25(22)35(24,32)33)17-10-12-18(13-11-17)28-30-20-6-3-4-8-23(20)34-28/h3-21H,2H2,1H3;3-21H,2H2,1H3;3-19H,2H2,1H3;3-16H,2H2,1H3.

What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 2121.56 g/mol, XLogP of 29.62, 13 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-(6-naphthalen-2-ylnaphthalen-2-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 158089418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).