5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid

C23H21FN2O6S5+2 — CID 58783060

About 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid

5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid (PubChem CID 58783060) has the molecular formula C23H21FN2O6S5+2 and a molecular weight of 600.76 g/mol. Its IUPAC name is 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid.

Molecular Properties

• Compound Name: 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid
• PubChem CID: 58783060
• Molecular Formula: C23H21FN2O6S5+2
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.00
• IUPAC Name: 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid
• SMILES: O=S(=O)(O)CCC[n+]1c(C=C2Sc3ccc(F)cc3[N+]23CCC3S(=O)(=O)O)sc2c3ccccc3sc21
• InChI: InChI=1S/C23H19FN2O6S5/c24-14-6-7-18-16(12-14)26(10-8-21(26)37(30,31)32)20(33-18)13-19-25(9-3-11-36(27,28)29)23-22(35-19)15-4-1-2-5-17(15)34-23/h1-2,4-7,12-13,21H,3,8-11H2/p+2
• InChIKey: VNQNGXFNCTXPKW-UHFFFAOYSA-P
• XLogP: 4.85
• TPSA: 112.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	4.85
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 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

The IUPAC name of 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid (CID 58783060) is 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid.

What is the SMILES notation for 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

The canonical SMILES for 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid is O=S(=O)(O)CCC[n+]1c(C=C2Sc3ccc(F)cc3[N+]23CCC3S(=O)(=O)O)sc2c3ccccc3sc21.

What is the InChIKey of 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

The InChIKey is VNQNGXFNCTXPKW-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H19FN2O6S5/c24-14-6-7-18-16(12-14)26(10-8-21(26)37(30,31)32)20(33-18)13-19-25(9-3-11-36(27,28)29)23-22(35-19)15-4-1-2-5-17(15)34-23/h1-2,4-7,12-13,21H,3,8-11H2/p+2.

What are the key properties of 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid?

5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid has a molecular weight of 600.76 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid is sourced from PubChem (CID 58783060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).