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

C23H20ClN2O6S4+ — CID 59870347

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

3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 59870347) has the molecular formula C23H20ClN2O6S4+ and a molecular weight of 584.14 g/mol. Its IUPAC name is 3-[5-chloro-2-[[1-(sulfomethyl)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-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59870347
• Molecular Formula: C23H20ClN2O6S4+
• Molecular Weight: 584.14 g/mol
• Exact Mass: 582.99
• IUPAC Name: 3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CS(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C23H19ClN2O6S4/c24-16-7-9-19-18(12-16)25(10-3-11-35(27,28)29)21(33-19)13-22-26(14-36(30,31)32)23-17-5-2-1-4-15(17)6-8-20(23)34-22/h1-2,4-9,12-13H,3,10-11,14H2,(H-,27,28,29,30,31,32)/p+1
• InChIKey: GOJMTOLKQCLIOB-UHFFFAOYSA-O
• XLogP: 5.03
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	5.03
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-chloro-2-[[1-(sulfomethyl)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-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 59870347) is 3-[5-chloro-2-[[1-(sulfomethyl)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-chloro-2-[[1-(sulfomethyl)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-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CS(=O)(=O)O)Sc2ccc(Cl)cc21.

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

The InChIKey is GOJMTOLKQCLIOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19ClN2O6S4/c24-16-7-9-19-18(12-16)25(10-3-11-35(27,28)29)21(33-19)13-22-26(14-36(30,31)32)23-17-5-2-1-4-15(17)6-8-20(23)34-22/h1-2,4-9,12-13H,3,10-11,14H2,(H-,27,28,29,30,31,32)/p+1.

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

3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 584.14 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59870347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).