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

C25H24ClN2O6S5+ — CID 54416116

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

3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 54416116) has the molecular formula C25H24ClN2O6S5+ and a molecular weight of 644.26 g/mol. Its IUPAC name is 3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 54416116
• Molecular Formula: C25H24ClN2O6S5+
• Molecular Weight: 644.26 g/mol
• Exact Mass: 642.99
• IUPAC Name: 3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1C(=Cc2sc3ccc(-c4cccs4)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H23ClN2O6S5/c26-18-6-8-23-20(15-18)28(10-3-13-39(32,33)34)25(37-23)16-24-27(9-2-12-38(29,30)31)19-14-17(5-7-22(19)36-24)21-4-1-11-35-21/h1,4-8,11,14-16H,2-3,9-10,12-13H2,(H-,29,30,31,32,33,34)/p+1
• InChIKey: VXNGJFRPAYZAMV-UHFFFAOYSA-O
• XLogP: 6.04
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.26
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 54416116) is 3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-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-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C(=Cc2sc3ccc(-c4cccs4)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21.

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

The InChIKey is VXNGJFRPAYZAMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN2O6S5/c26-18-6-8-23-20(15-18)28(10-3-13-39(32,33)34)25(37-23)16-24-27(9-2-12-38(29,30)31)19-14-17(5-7-22(19)36-24)21-4-1-11-35-21/h1,4-8,11,14-16H,2-3,9-10,12-13H2,(H-,29,30,31,32,33,34)/p+1.

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

3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 644.26 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54416116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).