(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C22H19F2N2O2S+ — CID 135785229

IUPAC(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccccc1NC(=S)/C(=C(/O)c1ccc(OC(F)F)cc1)[n+]1ccccc1
InChIInChI=1S/C22H18F2N2O2S/c1-15-7-3-4-8-18(15)25-21(29)19(26-13-5-2-6-14-26)20(27)16-9-11-17(12-10-16)28-22(23)24/h2-14,22H,1H3,(H-,25,27,29)/p+1
InChIKeyALBDNKSEJVTMEJ-UHFFFAOYSA-O
MW413.47 g/mol
LogP5.21
Rot. Bonds6

About (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135785229) has the molecular formula C22H19F2N2O2S+ and a molecular weight of 413.47 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135785229
Molecular FormulaC22H19F2N2O2S+
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1ccccc1NC(=S)/C(=C(/O)c1ccc(OC(F)F)cc1)[n+]1ccccc1
InChIInChI=1S/C22H18F2N2O2S/c1-15-7-3-4-8-18(15)25-21(29)19(26-13-5-2-6-14-26)20(27)16-9-11-17(12-10-16)28-22(23)24/h2-14,22H,1H3,(H-,25,27,29)/p+1
InChIKeyALBDNKSEJVTMEJ-UHFFFAOYSA-O
XLogP5.21
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.21
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

3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
N-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136755717
3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135516184
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
CID 135932265
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135463377
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
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-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135530245
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876335

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135785229) is (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1ccccc1NC(=S)/C(=C(/O)c1ccc(OC(F)F)cc1)[n+]1ccccc1.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is ALBDNKSEJVTMEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F2N2O2S/c1-15-7-3-4-8-18(15)25-21(29)19(26-13-5-2-6-14-26)20(27)16-9-11-17(12-10-16)28-22(23)24/h2-14,22H,1H3,(H-,25,27,29)/p+1.
What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 413.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135785229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).