(Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C22H20FN2OS+ — CID 135863268

IUPAC(Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCc1ccc(/C(O)=C(\C(=S)Nc2ccccc2F)[n+]2ccccc2)cc1
InChIInChI=1S/C22H19FN2OS/c1-2-16-10-12-17(13-11-16)21(26)20(25-14-6-3-7-15-25)22(27)24-19-9-5-4-8-18(19)23/h3-15H,2H2,1H3,(H-,24,26,27)/p+1
InChIKeyZHQFRDNHAHRGNU-UHFFFAOYSA-O
MW379.48 g/mol
LogP5.00
Rot. Bonds5

About (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135863268) has the molecular formula C22H20FN2OS+ and a molecular weight of 379.48 g/mol. Its IUPAC name is (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135863268
Molecular FormulaC22H20FN2OS+
Molecular Weight379.48 g/mol
Exact Mass379.13
IUPAC Name(Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCc1ccc(/C(O)=C(\C(=S)Nc2ccccc2F)[n+]2ccccc2)cc1
InChIInChI=1S/C22H19FN2OS/c1-2-16-10-12-17(13-11-16)21(26)20(25-14-6-3-7-15-25)22(27)24-19-9-5-4-8-18(19)23/h3-15H,2H2,1H3,(H-,24,26,27)/p+1
InChIKeyZHQFRDNHAHRGNU-UHFFFAOYSA-O
XLogP5.00
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689
(E)-N-(2,6-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135924665
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135516184
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
1-(4-chlorophenyl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861383
1-[4-(difluoromethoxy)phenyl]-3-(2-fluoroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3883714
1-N-(4-ethylphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049753
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716
3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135761332

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135863268) is (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCc1ccc(/C(O)=C(\C(=S)Nc2ccccc2F)[n+]2ccccc2)cc1.
What is the InChIKey of (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is ZHQFRDNHAHRGNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19FN2OS/c1-2-16-10-12-17(13-11-16)21(26)20(25-14-6-3-7-15-25)22(27)24-19-9-5-4-8-18(19)23/h3-15H,2H2,1H3,(H-,24,26,27)/p+1.
What are the key properties of (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 379.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethylphenyl)-N-(2-fluorophenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135863268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).