(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide

C19H18FIN2OS2 — CID 134101034

About (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide (PubChem CID 134101034) has the molecular formula C19H18FIN2OS2 and a molecular weight of 500.40 g/mol. Its IUPAC name is (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
• PubChem CID: 134101034
• Molecular Formula: C19H18FIN2OS2
• Molecular Weight: 500.40 g/mol
• Exact Mass: 499.99
• IUPAC Name: (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
• SMILES: CCOc1ccc2c(c1)sc(/C=C1\Sc3ccc(F)cc3N1C)[n+]2C.[I-]
• InChI: InChI=1S/C19H18FN2OS2.HI/c1-4-23-13-6-7-14-17(10-13)25-18(21(14)2)11-19-22(3)15-9-12(20)5-8-16(15)24-19;/h5-11H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZECFYWNTMHGKCD-UHFFFAOYSA-M
• XLogP: 1.81
• TPSA: 16.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide (CID 134101034) is (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide is CCOc1ccc2c(c1)sc(/C=C1\Sc3ccc(F)cc3N1C)[n+]2C.[I-].

What is the InChIKey of (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide?

The InChIKey is ZECFYWNTMHGKCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18FN2OS2.HI/c1-4-23-13-6-7-14-17(10-13)25-18(21(14)2)11-19-22(3)15-9-12(20)5-8-16(15)24-19;/h5-11H,4H2,1-3H3;1H/q+1;/p-1.

What are the key properties of (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide?

(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide has a molecular weight of 500.40 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 134101034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).