4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate

C47H40N2O5S3 — CID 59040045

About 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate

4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate (PubChem CID 59040045) has the molecular formula C47H40N2O5S3 and a molecular weight of 809.05 g/mol. Its IUPAC name is 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate
• PubChem CID: 59040045
• Molecular Formula: C47H40N2O5S3
• Molecular Weight: 809.05 g/mol
• Exact Mass: 808.21
• IUPAC Name: 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate
• SMILES: CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCOc1ccccc1)C=C1Sc2ccc(-c3ccccc3)cc2N1CCOc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C47H40N2O5S3/c1-2-34(30-46-48(26-28-53-39-16-10-5-11-17-39)42-32-37(18-24-44(42)55-46)35-12-6-3-7-13-35)31-47-49(27-29-54-40-20-22-41(23-21-40)57(50,51)52)43-33-38(19-25-45(43)56-47)36-14-8-4-9-15-36/h3-25,30-33H,2,26-29H2,1H3
• InChIKey: HGSUZRHHBAQWIR-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.05
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate?

The IUPAC name of 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate (CID 59040045) is 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate.

What is the SMILES notation for 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate?

The canonical SMILES for 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate is CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCOc1ccccc1)C=C1Sc2ccc(-c3ccccc3)cc2N1CCOc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate?

The InChIKey is HGSUZRHHBAQWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N2O5S3/c1-2-34(30-46-48(26-28-53-39-16-10-5-11-17-39)42-32-37(18-24-44(42)55-46)35-12-6-3-7-13-35)31-47-49(27-29-54-40-20-22-41(23-21-40)57(50,51)52)43-33-38(19-25-45(43)56-47)36-14-8-4-9-15-36/h3-25,30-33H,2,26-29H2,1H3.

What are the key properties of 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate?

4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate has a molecular weight of 809.05 g/mol, XLogP of 10.83, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate is sourced from PubChem (CID 59040045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).