3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C21H21N2O6S4- — CID 11871459

About 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 11871459) has the molecular formula C21H21N2O6S4- and a molecular weight of 525.68 g/mol. Its IUPAC name is 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 11871459
• Molecular Formula: C21H21N2O6S4-
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.03
• IUPAC Name: 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])Sc2ccccc21
• InChI: InChI=1S/C21H22N2O6S4/c24-32(25,26)13-5-11-22-16-7-1-3-9-18(16)30-20(22)15-21-23(12-6-14-33(27,28)29)17-8-2-4-10-19(17)31-21/h1-4,7-10,15H,5-6,11-14H2,(H-,24,25,26,27,28,29)/p-1
• InChIKey: LEHNIODEVBKCSR-UHFFFAOYSA-M
• XLogP: 2.97
• TPSA: 121.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 11871459) is 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])Sc2ccccc21.

What is the InChIKey of 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is LEHNIODEVBKCSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O6S4/c24-32(25,26)13-5-11-22-16-7-1-3-9-18(16)30-20(22)15-21-23(12-6-14-33(27,28)29)17-8-2-4-10-19(17)31-21/h1-4,7-10,15H,5-6,11-14H2,(H-,24,25,26,27,28,29)/p-1.

What are the key properties of 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 525.68 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 11871459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).