3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide

C21H15F3INOS — CID 45043069

About 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide

3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide (PubChem CID 45043069) has the molecular formula C21H15F3INOS and a molecular weight of 513.32 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide.

Molecular Properties

• Compound Name: 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
• PubChem CID: 45043069
• Molecular Formula: C21H15F3INOS
• Molecular Weight: 513.32 g/mol
• Exact Mass: 512.99
• IUPAC Name: 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
• SMILES: C[n+]1c(/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2ccccc21.[I-]
• InChI: InChI=1S/C21H15F3NOS.HI/c1-25-17-7-2-3-8-19(17)27-20(25)12-10-16-9-11-18(26-16)14-5-4-6-15(13-14)21(22,23)24;/h2-13H,1H3;1H/q+1;/p-1/b12-10+
• InChIKey: NZLYZXAMHIOZSK-VHPXAQPISA-M
• XLogP: 3.18
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.32
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?

The IUPAC name of 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide (CID 45043069) is 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide.

What is the SMILES notation for 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?

The canonical SMILES for 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide is C[n+]1c(/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2ccccc21.[I-].

What is the InChIKey of 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?

The InChIKey is NZLYZXAMHIOZSK-VHPXAQPISA-M. The full InChI is InChI=1S/C21H15F3NOS.HI/c1-25-17-7-2-3-8-19(17)27-20(25)12-10-16-9-11-18(26-16)14-5-4-6-15(13-14)21(22,23)24;/h2-13H,1H3;1H/q+1;/p-1/b12-10+;.

What are the key properties of 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide?

3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide has a molecular weight of 513.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(E)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 45043069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).