3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C33H31N2O6S4+ — CID 54269624

About 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 54269624) has the molecular formula C33H31N2O6S4+ and a molecular weight of 679.89 g/mol. Its IUPAC name is 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 54269624
• Molecular Formula: C33H31N2O6S4+
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.11
• IUPAC Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C33H30N2O6S4/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40,41)/p+1
• InChIKey: DGEJNFCVWGYYNF-UHFFFAOYSA-O
• XLogP: 6.99
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 54269624) is 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is DGEJNFCVWGYYNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30N2O6S4/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40,41)/p+1.

What are the key properties of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 679.89 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54269624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).