1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate

C23H17F5N2O3S — CID 4836193

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate
SMILES[O-]C(=C(C(=S)Nc1cccc(C(F)(F)F)c1)[n+]1cccc(CO)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H17F5N2O3S/c24-22(25)33-18-8-6-15(7-9-18)20(32)19(30-10-2-3-14(12-30)13-31)21(34)29-17-5-1-4-16(11-17)23(26,27)28/h1-12,22,31H,13H2,(H-,29,32,34)
InChIKeyLDFKYXFRARNPAG-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.21
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate

1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate (PubChem CID 4836193) has the molecular formula C23H17F5N2O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate
PubChem CID4836193
Molecular FormulaC23H17F5N2O3S
Molecular Weight496.46 g/mol
Exact Mass496.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate
SMILES[O-]C(=C(C(=S)Nc1cccc(C(F)(F)F)c1)[n+]1cccc(CO)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H17F5N2O3S/c24-22(25)33-18-8-6-15(7-9-18)20(32)19(30-10-2-3-14(12-30)13-31)21(34)29-17-5-1-4-16(11-17)23(26,27)28/h1-12,22,31H,13H2,(H-,29,32,34)
InChIKeyLDFKYXFRARNPAG-UHFFFAOYSA-N
XLogP4.21
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135982892
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
3-hydroxy-3-(4-methylphenyl)-2-pyridin-1-ium-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135512110
1-[4-(difluoromethoxy)phenyl]-3-(2-fluoroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3883714
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135922764
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135480931
(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
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135530245
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-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate?
The IUPAC name of 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) is 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate is [O-]C(=C(C(=S)Nc1cccc(C(F)(F)F)c1)[n+]1cccc(CO)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate?
The InChIKey is LDFKYXFRARNPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O3S/c24-22(25)33-18-8-6-15(7-9-18)20(32)19(30-10-2-3-14(12-30)13-31)21(34)29-17-5-1-4-16(11-17)23(26,27)28/h1-12,22,31H,13H2,(H-,29,32,34).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate?
1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate has a molecular weight of 496.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]prop-1-en-1-olate is sourced from PubChem (CID 4836193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).