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

C50H24F6N2O8S2 — CID 167050906

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

dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate (PubChem CID 167050906) has the molecular formula C50H24F6N2O8S2 and a molecular weight of 958.87 g/mol. Its IUPAC name is dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-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-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
• PubChem CID: 167050906
• Molecular Formula: C50H24F6N2O8S2
• Molecular Weight: 958.87 g/mol
• Exact Mass: 958.09
• IUPAC Name: dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
• SMILES: O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(C(=O)OCc3ccccc3)cc3c(cc(C(=O)OCc4ccccc4)c4nc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2s1
• InChI: InChI=1S/C50H24F6N2O8S2/c51-49(52,53)25-11-13-27-29(15-25)41(59)43(61)31(27)19-37-57-39-35(47(63)65-21-23-7-3-1-4-8-23)17-33-34(45(39)67-37)18-36(48(64)66-22-24-9-5-2-6-10-24)40-46(33)68-38(58-40)20-32-28-14-12-26(50(54,55)56)16-30(28)42(60)44(32)62/h1-20H,21-22H2/b31-19-,32-20-
• InChIKey: PNFBXEPITSGBFZ-CDSIFPFTSA-N
• XLogP: 11.42
• TPSA: 146.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.87
LogP ≤ 5	11.42
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-dioxo-5-(trifluoromethyl)inden-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-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate (CID 167050906) is dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-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-dioxo-5-(trifluoromethyl)inden-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-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate is O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(C(=O)OCc3ccccc3)cc3c(cc(C(=O)OCc4ccccc4)c4nc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2s1.

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

The InChIKey is PNFBXEPITSGBFZ-CDSIFPFTSA-N. The full InChI is InChI=1S/C50H24F6N2O8S2/c51-49(52,53)25-11-13-27-29(15-25)41(59)43(61)31(27)19-37-57-39-35(47(63)65-21-23-7-3-1-4-8-23)17-33-34(45(39)67-37)18-36(48(64)66-22-24-9-5-2-6-10-24)40-46(33)68-38(58-40)20-32-28-14-12-26(50(54,55)56)16-30(28)42(60)44(32)62/h1-20H,21-22H2/b31-19-,32-20-.

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

dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate has a molecular weight of 958.87 g/mol, XLogP of 11.42, 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-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate is sourced from PubChem (CID 167050906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).