3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C25H23Cl2N2O6S4+ — CID 72521774

About 3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 72521774) has the molecular formula C25H23Cl2N2O6S4+ and a molecular weight of 646.64 g/mol. Its IUPAC name is 3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)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-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 72521774
• Molecular Formula: C25H23Cl2N2O6S4+
• Molecular Weight: 646.64 g/mol
• Exact Mass: 644.98
• IUPAC Name: 3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)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(=Cc2sc3ccc4cc(Cl)ccc4c3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H22Cl2N2O6S4/c26-17-4-6-19-16(13-17)3-7-22-25(19)29(10-2-12-39(33,34)35)24(37-22)15-23-28(9-1-11-38(30,31)32)20-14-18(27)5-8-21(20)36-23/h3-8,13-15H,1-2,9-12H2,(H-,30,31,32,33,34,35)/p+1
• InChIKey: GPLCGGJSBFGAPW-UHFFFAOYSA-O
• XLogP: 6.12
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	6.12
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-[[7-chloro-1-(3-sulfopropyl)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-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 72521774) is 3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)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-[[7-chloro-1-(3-sulfopropyl)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-[[7-chloro-1-(3-sulfopropyl)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(=Cc2sc3ccc4cc(Cl)ccc4c3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is GPLCGGJSBFGAPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22Cl2N2O6S4/c26-17-4-6-19-16(13-17)3-7-22-25(19)29(10-2-12-39(33,34)35)24(37-22)15-23-28(9-1-11-38(30,31)32)20-14-18(27)5-8-21(20)36-23/h3-8,13-15H,1-2,9-12H2,(H-,30,31,32,33,34,35)/p+1.

What are the key properties of 3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 646.64 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72521774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).