2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid

C26H23ClN2O7S3+2 — CID 20825183

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

2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid (PubChem CID 20825183) has the molecular formula C26H23ClN2O7S3+2 and a molecular weight of 607.13 g/mol. Its IUPAC name is 2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
• PubChem CID: 20825183
• Molecular Formula: C26H23ClN2O7S3+2
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.03
• IUPAC Name: 2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid
• SMILES: O=S(=O)(O)CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3[N+]23CC3S(=O)(=O)O)sc2ccc(Cl)cc21
• InChI: InChI=1S/C26H21ClN2O7S3/c27-19-8-10-23-20(14-19)28(11-4-12-38(30,31)32)24(37-23)15-25-29(16-26(29)39(33,34)35)21-13-18(7-9-22(21)36-25)17-5-2-1-3-6-17/h1-3,5-10,13-15,26H,4,11-12,16H2/p+2
• InChIKey: IXFXWYLRQJMSMR-UHFFFAOYSA-P
• XLogP: 4.71
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	4.71
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'}, {'alert_name': 'Three-membered_heterocycle', '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]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The IUPAC name of 2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid (CID 20825183) is 2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-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]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The canonical SMILES for 2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid is O=S(=O)(O)CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3[N+]23CC3S(=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]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid?

The InChIKey is IXFXWYLRQJMSMR-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H21ClN2O7S3/c27-19-8-10-23-20(14-19)28(11-4-12-38(30,31)32)24(37-23)15-25-29(16-26(29)39(33,34)35)21-13-18(7-9-22(21)36-25)17-5-2-1-3-6-17/h1-3,5-10,13-15,26H,4,11-12,16H2/p+2.

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

2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid has a molecular weight of 607.13 g/mol, XLogP of 4.71, 7 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]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid is sourced from PubChem (CID 20825183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).