10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C34H24N3OPS — CID 122487038

About 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122487038) has the molecular formula C34H24N3OPS and a molecular weight of 553.63 g/mol. Its IUPAC name is 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 122487038
• Molecular Formula: C34H24N3OPS
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.14
• IUPAC Name: 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• SMILES: CCc1nc2ccc(-c3ccc(-c4nc5ccccc5s4)cc3)c3c2n1-c1ccccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C34H24N3OPS/c1-2-31-35-27-21-20-25(22-16-18-23(19-17-22)34-36-26-12-6-9-15-30(26)40-34)33-32(27)37(31)28-13-7-8-14-29(28)39(33,38)24-10-4-3-5-11-24/h3-21H,2H2,1H3
• InChIKey: BUNCTFXKARXAHO-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (CID 122487038) is 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is CCc1nc2ccc(-c3ccc(-c4nc5ccccc5s4)cc3)c3c2n1-c1ccccc1P3(=O)c1ccccc1.

What is the InChIKey of 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is BUNCTFXKARXAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N3OPS/c1-2-31-35-27-21-20-25(22-16-18-23(19-17-22)34-36-26-12-6-9-15-30(26)40-34)33-32(27)37(31)28-13-7-8-14-29(28)39(33,38)24-10-4-3-5-11-24/h3-21H,2H2,1H3.

What are the key properties of 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 553.63 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122487038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).