[5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid

C19H14FN2O6S5+ — CID 90705379

About [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid

[5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid (PubChem CID 90705379) has the molecular formula C19H14FN2O6S5+ and a molecular weight of 545.66 g/mol. Its IUPAC name is [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
• PubChem CID: 90705379
• Molecular Formula: C19H14FN2O6S5+
• Molecular Weight: 545.66 g/mol
• Exact Mass: 544.94
• IUPAC Name: [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid
• SMILES: O=S(=O)(O)CN1C(=Cc2sc3c4ccccc4sc3[n+]2CS(=O)(=O)O)Sc2ccc(F)cc21
• InChI: InChI=1S/C19H13FN2O6S5/c20-11-5-6-15-13(7-11)21(9-32(23,24)25)16(29-15)8-17-22(10-33(26,27)28)19-18(31-17)12-3-1-2-4-14(12)30-19/h1-8H,9-10H2,(H-,23,24,25,26,27,28)/p+1
• InChIKey: IOGHFLZCZQCVHW-UHFFFAOYSA-O
• XLogP: 4.14
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.14
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 [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The IUPAC name of [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid (CID 90705379) is [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid.

What is the SMILES notation for [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The canonical SMILES for [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid is O=S(=O)(O)CN1C(=Cc2sc3c4ccccc4sc3[n+]2CS(=O)(=O)O)Sc2ccc(F)cc21.

What is the InChIKey of [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

The InChIKey is IOGHFLZCZQCVHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13FN2O6S5/c20-11-5-6-15-13(7-11)21(9-32(23,24)25)16(29-15)8-17-22(10-33(26,27)28)19-18(31-17)12-3-1-2-4-14(12)30-19/h1-8H,9-10H2,(H-,23,24,25,26,27,28)/p+1.

What are the key properties of [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid?

[5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid has a molecular weight of 545.66 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-2-[[3-(sulfomethyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methanesulfonic acid is sourced from PubChem (CID 90705379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).