(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C21H18ClN2O2S+ — CID 135876385

IUPAC(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)/C(=C(\O)c2ccccc2Cl)[n+]2ccccc2)c1
InChIInChI=1S/C21H17ClN2O2S/c1-26-16-9-7-8-15(14-16)23-21(27)19(24-12-5-2-6-13-24)20(25)17-10-3-4-11-18(17)22/h2-14H,1H3,(H-,23,25,27)/p+1
InChIKeyHMURRBYZFTTYDM-UHFFFAOYSA-O
MW397.91 g/mol
LogP4.96
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135876385) has the molecular formula C21H18ClN2O2S+ and a molecular weight of 397.91 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135876385
Molecular FormulaC21H18ClN2O2S+
Molecular Weight397.91 g/mol
Exact Mass397.08
IUPAC Name(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)/C(=C(\O)c2ccccc2Cl)[n+]2ccccc2)c1
InChIInChI=1S/C21H17ClN2O2S/c1-26-16-9-7-8-15(14-16)23-21(27)19(24-12-5-2-6-13-24)20(25)17-10-3-4-11-18(17)22/h2-14H,1H3,(H-,23,25,27)/p+1
InChIKeyHMURRBYZFTTYDM-UHFFFAOYSA-O
XLogP4.96
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.96
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-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761364
3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761370
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8714830
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8629064
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide
CID 135497552
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
N'-(2-chlorophenyl)-N-(3-methoxyphenyl)oxamide
CID 45000733
N'-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)propanediamide
CID 108955596

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135876385) is (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is COc1cccc(NC(=S)/C(=C(\O)c2ccccc2Cl)[n+]2ccccc2)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is HMURRBYZFTTYDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17ClN2O2S/c1-26-16-9-7-8-15(14-16)23-21(27)19(24-12-5-2-6-13-24)20(25)17-10-3-4-11-18(17)22/h2-14H,1H3,(H-,23,25,27)/p+1.
What are the key properties of (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 397.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135876385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).