dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate

C48H26N2O8S2 — CID 167050902

About dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate

dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate (PubChem CID 167050902) has the molecular formula C48H26N2O8S2 and a molecular weight of 822.88 g/mol. Its IUPAC name is dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
• PubChem CID: 167050902
• Molecular Formula: C48H26N2O8S2
• Molecular Weight: 822.88 g/mol
• Exact Mass: 822.11
• IUPAC Name: dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
• SMILES: O=C1C(=O)c2ccccc2/C1=C/c1nc2c(C(=O)OCc3ccccc3)cc3c(cc(C(=O)OCc4ccccc4)c4nc(/C=C5\C(=O)C(=O)c6ccccc65)sc43)c2s1
• InChI: InChI=1S/C48H26N2O8S2/c51-41-29-17-9-7-15-27(29)31(43(41)53)21-37-49-39-35(47(55)57-23-25-11-3-1-4-12-25)19-33-34(45(39)59-37)20-36(48(56)58-24-26-13-5-2-6-14-26)40-46(33)60-38(50-40)22-32-28-16-8-10-18-30(28)42(52)44(32)54/h1-22H,23-24H2/b31-21-,32-22-
• InChIKey: OGPXDLSMBSXYMA-RYJWMXFHSA-N
• XLogP: 9.39
• TPSA: 146.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.88
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

The IUPAC name of dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate (CID 167050902) is dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate.

What is the SMILES notation for dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

The canonical SMILES for dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate is O=C1C(=O)c2ccccc2/C1=C/c1nc2c(C(=O)OCc3ccccc3)cc3c(cc(C(=O)OCc4ccccc4)c4nc(/C=C5\C(=O)C(=O)c6ccccc65)sc43)c2s1.

What is the InChIKey of dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

The InChIKey is OGPXDLSMBSXYMA-RYJWMXFHSA-N. The full InChI is InChI=1S/C48H26N2O8S2/c51-41-29-17-9-7-15-27(29)31(43(41)53)21-37-49-39-35(47(55)57-23-25-11-3-1-4-12-25)19-33-34(45(39)59-37)20-36(48(56)58-24-26-13-5-2-6-14-26)40-46(33)60-38(50-40)22-32-28-16-8-10-18-30(28)42(52)44(32)54/h1-22H,23-24H2/b31-21-,32-22-.

What are the key properties of dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate has a molecular weight of 822.88 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate is sourced from PubChem (CID 167050902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).