4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

C18H18FIN2S — CID 21180041

IUPAC4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCN(C)c1ccc(/C=C(\F)c2sc3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C18H18FN2S.HI/c1-20(2)14-10-8-13(9-11-14)12-15(19)18-21(3)16-6-4-5-7-17(16)22-18;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyJTWWOZPACDZIMA-UHFFFAOYSA-M
MW440.33 g/mol
LogP1.26
Rot. Bonds3

About 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 21180041) has the molecular formula C18H18FIN2S and a molecular weight of 440.33 g/mol. Its IUPAC name is 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID21180041
Molecular FormulaC18H18FIN2S
Molecular Weight440.33 g/mol
Exact Mass440.02
IUPAC Name4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCN(C)c1ccc(/C=C(\F)c2sc3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C18H18FN2S.HI/c1-20(2)14-10-8-13(9-11-14)12-15(19)18-21(3)16-6-4-5-7-17(16)22-18;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyJTWWOZPACDZIMA-UHFFFAOYSA-M
XLogP1.26
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide
CID 21176431
N,N-dimethyl-4-[(1E,3E)-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11123424
N,N-dimethyl-4-[(1E,3E)-3-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline iodide
CID 11070597
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
N,N-dimethyl-4-[(1E,3E)-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]aniline perchlorate
CID 16682266
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
4-[(E)-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 101071138
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 21180041) is 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is CN(C)c1ccc(/C=C(\F)c2sc3ccccc3[n+]2C)cc1.[I-].
What is the InChIKey of 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is JTWWOZPACDZIMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18FN2S.HI/c1-20(2)14-10-8-13(9-11-14)12-15(19)18-21(3)16-6-4-5-7-17(16)22-18;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 440.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-fluoro-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 21180041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).