2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid

C28H28N2O7S4+2 — CID 23637394

About 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid

2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid (PubChem CID 23637394) has the molecular formula C28H28N2O7S4+2 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid
• PubChem CID: 23637394
• Molecular Formula: C28H28N2O7S4+2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.08
• IUPAC Name: 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid
• SMILES: COc1ccc2sc(C=C3Sc4ccc(-c5ccccc5)cc4[N+]34CCC4S(=O)(=O)O)[n+](CCCS(=O)(=O)O)c2c1
• InChI: InChI=1S/C28H26N2O7S4/c1-37-21-9-11-24-22(17-21)29(13-5-15-40(31,32)33)26(38-24)18-27-30(14-12-28(30)41(34,35)36)23-16-20(8-10-25(23)39-27)19-6-3-2-4-7-19/h2-4,6-11,16-18,28H,5,12-15H2,1H3/p+2
• InChIKey: HPMPRQQZLRYOHD-UHFFFAOYSA-P
• XLogP: 5.17
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	5.17
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

The IUPAC name of 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid (CID 23637394) is 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid.

What is the SMILES notation for 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

The canonical SMILES for 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid is COc1ccc2sc(C=C3Sc4ccc(-c5ccccc5)cc4[N+]34CCC4S(=O)(=O)O)[n+](CCCS(=O)(=O)O)c2c1.

What is the InChIKey of 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

The InChIKey is HPMPRQQZLRYOHD-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H26N2O7S4/c1-37-21-9-11-24-22(17-21)29(13-5-15-40(31,32)33)26(38-24)18-27-30(14-12-28(30)41(34,35)36)23-16-20(8-10-25(23)39-27)19-6-3-2-4-7-19/h2-4,6-11,16-18,28H,5,12-15H2,1H3/p+2.

What are the key properties of 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid has a molecular weight of 632.81 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid is sourced from PubChem (CID 23637394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).