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

C25H23ClN2O6S4+2 — CID 23637589

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

2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid (PubChem CID 23637589) has the molecular formula C25H23ClN2O6S4+2 and a molecular weight of 611.19 g/mol. Its IUPAC name is 2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid.

Molecular Properties

• Compound Name: 2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid
• PubChem CID: 23637589
• Molecular Formula: C25H23ClN2O6S4+2
• Molecular Weight: 611.19 g/mol
• Exact Mass: 610.01
• IUPAC Name: 2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid
• SMILES: O=S(=O)(O)CCC[n+]1c(C=C2Sc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)O)sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H21ClN2O6S4/c26-17-7-9-20-19(14-17)27(11-3-13-37(29,30)31)22(35-20)15-23-28(12-10-24(28)38(32,33)34)25-18-5-2-1-4-16(18)6-8-21(25)36-23/h1-2,4-9,14-15,24H,3,10-13H2/p+2
• InChIKey: FMJLSEHCGDGHRI-UHFFFAOYSA-P
• XLogP: 5.30
• TPSA: 112.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.19
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid?

The IUPAC name of 2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid (CID 23637589) is 2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid.

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

The canonical SMILES for 2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid is O=S(=O)(O)CCC[n+]1c(C=C2Sc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)O)sc2ccc(Cl)cc21.

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

The InChIKey is FMJLSEHCGDGHRI-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H21ClN2O6S4/c26-17-7-9-20-19(14-17)27(11-3-13-37(29,30)31)22(35-20)15-23-28(12-10-24(28)38(32,33)34)25-18-5-2-1-4-16(18)6-8-21(25)36-23/h1-2,4-9,14-15,24H,3,10-13H2/p+2.

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

2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid has a molecular weight of 611.19 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid is sourced from PubChem (CID 23637589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).