3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

C22H18F3N2O2S+ — CID 135516184

IUPAC3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCc1ccc[n+](C(C(=S)Nc2ccccc2F)=C(O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C22H17F3N2O2S/c1-14-5-4-12-27(13-14)19(21(30)26-18-7-3-2-6-17(18)23)20(28)15-8-10-16(11-9-15)29-22(24)25/h2-13,22H,1H3,(H-,26,28,30)/p+1
InChIKeyAPHJQDNLDCNQEW-UHFFFAOYSA-O
MW431.46 g/mol
LogP5.35
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135516184) has the molecular formula C22H18F3N2O2S+ and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
PubChem CID135516184
Molecular FormulaC22H18F3N2O2S+
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Name3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCc1ccc[n+](C(C(=S)Nc2ccccc2F)=C(O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C22H17F3N2O2S/c1-14-5-4-12-27(13-14)19(21(30)26-18-7-3-2-6-17(18)23)20(28)15-8-10-16(11-9-15)29-22(24)25/h2-13,22H,1H3,(H-,26,28,30)/p+1
InChIKeyAPHJQDNLDCNQEW-UHFFFAOYSA-O
XLogP5.35
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.35
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

(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
CID 135932265
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
(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
(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135785229
3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135480931
1-[4-(difluoromethoxy)phenyl]-3-(2-fluoroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3883714
3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135761332
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide
CID 135531818
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135516184) is 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is Cc1ccc[n+](C(C(=S)Nc2ccccc2F)=C(O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The InChIKey is APHJQDNLDCNQEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17F3N2O2S/c1-14-5-4-12-27(13-14)19(21(30)26-18-7-3-2-6-17(18)23)20(28)15-8-10-16(11-9-15)29-22(24)25/h2-13,22H,1H3,(H-,26,28,30)/p+1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 431.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135516184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).