3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C26H25N2O7S4+ — CID 59055979

About 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 59055979) has the molecular formula C26H25N2O7S4+ and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59055979
• Molecular Formula: C26H25N2O7S4+
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.05
• IUPAC Name: 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: O=Cc1ccc2c(c1)N(CCCS(=O)(=O)O)C(=Cc1sc3ccc4ccccc4c3[n+]1CCCOS(=O)O)S2
• InChI: InChI=1S/C26H24N2O7S4/c29-17-18-7-9-22-21(15-18)27(12-4-14-39(32,33)34)24(36-22)16-25-28(11-3-13-35-38(30)31)26-20-6-2-1-5-19(20)8-10-23(26)37-25/h1-2,5-10,15-17H,3-4,11-14H2,(H-,30,31,32,33,34)/p+1
• InChIKey: KXFDEUQAZHDOQB-UHFFFAOYSA-O
• XLogP: 4.89
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 59055979) is 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=Cc1ccc2c(c1)N(CCCS(=O)(=O)O)C(=Cc1sc3ccc4ccccc4c3[n+]1CCCOS(=O)O)S2.

What is the InChIKey of 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is KXFDEUQAZHDOQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N2O7S4/c29-17-18-7-9-22-21(15-18)27(12-4-14-39(32,33)34)24(36-22)16-25-28(11-3-13-35-38(30)31)26-20-6-2-1-5-19(20)8-10-23(26)37-25/h1-2,5-10,15-17H,3-4,11-14H2,(H-,30,31,32,33,34)/p+1.

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

3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 605.76 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-formyl-2-[[1-(3-sulfinooxypropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59055979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).