(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

C22H20ClN2OS+ — CID 135926879

IUPAC(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCc1ccc[n+](/C(C(=S)Nc2ccccc2C)=C(\O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H19ClN2OS/c1-15-7-6-12-25(14-15)20(21(26)17-9-5-10-18(23)13-17)22(27)24-19-11-4-3-8-16(19)2/h3-14H,1-2H3,(H-,24,26,27)/p+1
InChIKeyLOAOVIXZMFIGGC-UHFFFAOYSA-O
MW395.94 g/mol
LogP5.57
Rot. Bonds4

About (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135926879) has the molecular formula C22H20ClN2OS+ and a molecular weight of 395.94 g/mol. Its IUPAC name is (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
PubChem CID135926879
Molecular FormulaC22H20ClN2OS+
Molecular Weight395.94 g/mol
Exact Mass395.10
IUPAC Name(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCc1ccc[n+](/C(C(=S)Nc2ccccc2C)=C(\O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H19ClN2OS/c1-15-7-6-12-25(14-15)20(21(26)17-9-5-10-18(23)13-17)22(27)24-19-11-4-3-8-16(19)2/h3-14H,1-2H3,(H-,24,26,27)/p+1
InChIKeyLOAOVIXZMFIGGC-UHFFFAOYSA-O
XLogP5.57
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.94
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(3-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135761475
3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135761332
(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135933929
(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135954322
3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 3321504
1-(3-chlorophenyl)-3-(4-ethoxyanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 4528283
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
(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
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The IUPAC name of (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135926879) is (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.
What is the SMILES notation for (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The canonical SMILES for (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is Cc1ccc[n+](/C(C(=S)Nc2ccccc2C)=C(\O)c2cccc(Cl)c2)c1.
What is the InChIKey of (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The InChIKey is LOAOVIXZMFIGGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClN2OS/c1-15-7-6-12-25(14-15)20(21(26)17-9-5-10-18(23)13-17)22(27)24-19-11-4-3-8-16(19)2/h3-14H,1-2H3,(H-,24,26,27)/p+1.
What are the key properties of (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 395.94 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135926879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).