(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

C23H22ClN2OS+ — CID 135933929

IUPAC(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCCc1ccccc1NC(=S)/C(=C(\O)c1ccccc1Cl)[n+]1cccc(C)c1
InChIInChI=1S/C23H21ClN2OS/c1-3-17-10-4-7-13-20(17)25-23(28)21(26-14-8-9-16(2)15-26)22(27)18-11-5-6-12-19(18)24/h4-15H,3H2,1-2H3,(H-,25,27,28)/p+1
InChIKeyVVUPIELKWRVLFQ-UHFFFAOYSA-O
MW409.96 g/mol
LogP5.82
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135933929) has the molecular formula C23H22ClN2OS+ and a molecular weight of 409.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
PubChem CID135933929
Molecular FormulaC23H22ClN2OS+
Molecular Weight409.96 g/mol
Exact Mass409.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
SMILESCCc1ccccc1NC(=S)/C(=C(\O)c1ccccc1Cl)[n+]1cccc(C)c1
InChIInChI=1S/C23H21ClN2OS/c1-3-17-10-4-7-13-20(17)25-23(28)21(26-14-8-9-16(2)15-26)22(27)18-11-5-6-12-19(18)24/h4-15H,3H2,1-2H3,(H-,25,27,28)/p+1
InChIKeyVVUPIELKWRVLFQ-UHFFFAOYSA-O
XLogP5.82
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.82
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

3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135761332
N-(2-ethylphenyl)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135677294
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
(Z)-3-(3-chlorophenyl)-3-hydroxy-N-(2-methylphenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135926879
1-(4-chlorophenyl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861383
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761583
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655
(E)-3-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135954322
1-(5-chlorothiophen-2-yl)-3-(2-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 8861463

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135933929) is (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is CCc1ccccc1NC(=S)/C(=C(\O)c1ccccc1Cl)[n+]1cccc(C)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
The InChIKey is VVUPIELKWRVLFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21ClN2OS/c1-3-17-10-4-7-13-20(17)25-23(28)21(26-14-8-9-16(2)15-26)22(27)18-11-5-6-12-19(18)24/h4-15H,3H2,1-2H3,(H-,25,27,28)/p+1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?
(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 409.96 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135933929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).