2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide

C16H13FINOS — CID 164614591

IUPAC2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1c(/C=C/c2ccc(O)c(F)c2)sc2ccccc21.[I-]
InChIInChI=1S/C16H12FNOS.HI/c1-18-13-4-2-3-5-15(13)20-16(18)9-7-11-6-8-14(19)12(17)10-11;/h2-10H,1H3;1H
InChIKeyCSZIEHBIGWJUOP-UHFFFAOYSA-N
MW413.26 g/mol
LogP0.74
Rot. Bonds2

About 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide

2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide (PubChem CID 164614591) has the molecular formula C16H13FINOS and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
PubChem CID164614591
Molecular FormulaC16H13FINOS
Molecular Weight413.26 g/mol
Exact Mass412.97
IUPAC Name2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1c(/C=C/c2ccc(O)c(F)c2)sc2ccccc21.[I-]
InChIInChI=1S/C16H12FNOS.HI/c1-18-13-4-2-3-5-15(13)20-16(18)9-7-11-6-8-14(19)12(17)10-11;/h2-10H,1H3;1H
InChIKeyCSZIEHBIGWJUOP-UHFFFAOYSA-N
XLogP0.74
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The IUPAC name of 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide (CID 164614591) is 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide.
What is the SMILES notation for 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The canonical SMILES for 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide is C[n+]1c(/C=C/c2ccc(O)c(F)c2)sc2ccccc21.[I-].
What is the InChIKey of 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
The InChIKey is CSZIEHBIGWJUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNOS.HI/c1-18-13-4-2-3-5-15(13)20-16(18)9-7-11-6-8-14(19)12(17)10-11;/h2-10H,1H3;1H.
What are the key properties of 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide?
2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide has a molecular weight of 413.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide is sourced from PubChem (CID 164614591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).