1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate

C22H19FN2O2S — CID 8715344

IUPAC1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccc(F)cc2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C22H19FN2O2S/c1-15-4-10-19(11-5-15)24-22(28)20(25-12-2-3-16(13-25)14-26)21(27)17-6-8-18(23)9-7-17/h2-13,26H,14H2,1H3,(H-,24,27,28)
InChIKeyUIFPOCQEGACKJG-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.04
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate

1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate (PubChem CID 8715344) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
PubChem CID8715344
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
SMILESCc1ccc(NC(=S)C(=C([O-])c2ccc(F)cc2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C22H19FN2O2S/c1-15-4-10-19(11-5-15)24-22(28)20(25-12-2-3-16(13-25)14-26)21(27)17-6-8-18(23)9-7-17/h2-13,26H,14H2,1H3,(H-,24,27,28)
InChIKeyUIFPOCQEGACKJG-UHFFFAOYSA-N
XLogP3.04
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715332
3-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 8714824
3-(4-methylanilino)-2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 8715350
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate
CID 4836193
(E)-3-(2-fluoroanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylideneprop-1-en-1-olate
CID 18281979
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716
1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 3663649
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate (CID 8715344) is 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate is Cc1ccc(NC(=S)C(=C([O-])c2ccc(F)cc2)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is UIFPOCQEGACKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-15-4-10-19(11-5-15)24-22(28)20(25-12-2-3-16(13-25)14-26)21(27)17-6-8-18(23)9-7-17/h2-13,26H,14H2,1H3,(H-,24,27,28).
What are the key properties of 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate?
1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 394.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 8715344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).