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

C24H23F2N2O3S+ — CID 135922764

IUPAC(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCCOc1ccc(NC(=S)/C(=C(/O)c2ccc(OC(F)F)cc2)[n+]2cccc(C)c2)cc1
InChIInChI=1S/C24H22F2N2O3S/c1-3-30-19-12-8-18(9-13-19)27-23(32)21(28-14-4-5-16(2)15-28)22(29)17-6-10-20(11-7-17)31-24(25)26/h4-15,24H,3H2,1-2H3,(H-,27,29,32)/p+1
InChIKeyHJXWSVACRTYVGB-UHFFFAOYSA-O
MW457.52 g/mol
LogP5.61
Rot. Bonds8

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

(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135922764) has the molecular formula C24H23F2N2O3S+ and a molecular weight of 457.52 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
PubChem CID135922764
Molecular FormulaC24H23F2N2O3S+
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCCOc1ccc(NC(=S)/C(=C(/O)c2ccc(OC(F)F)cc2)[n+]2cccc(C)c2)cc1
InChIInChI=1S/C24H22F2N2O3S/c1-3-30-19-12-8-18(9-13-19)27-23(32)21(28-14-4-5-16(2)15-28)22(29)17-6-10-20(11-7-17)31-24(25)26/h4-15,24H,3H2,1-2H3,(H-,27,29,32)/p+1
InChIKeyHJXWSVACRTYVGB-UHFFFAOYSA-O
XLogP5.61
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.61
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

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]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
CID 135932265
3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135530245
3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135480931
(Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135910131
3-[4-(difluoromethoxy)phenyl]-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135516184
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enethioamide
CID 135531818
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-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135463377
1-(3-chlorophenyl)-3-(4-ethoxyanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 4528283
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 (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135922764) is (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is CCOc1ccc(NC(=S)/C(=C(/O)c2ccc(OC(F)F)cc2)[n+]2cccc(C)c2)cc1.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The InChIKey is HJXWSVACRTYVGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22F2N2O3S/c1-3-30-19-12-8-18(9-13-19)27-23(32)21(28-14-4-5-16(2)15-28)22(29)17-6-10-20(11-7-17)31-24(25)26/h4-15,24H,3H2,1-2H3,(H-,27,29,32)/p+1.
What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 457.52 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135922764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).