(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C22H20ClN2OS+ — CID 135867689

About (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135867689) has the molecular formula C22H20ClN2OS+ and a molecular weight of 395.94 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• PubChem CID: 135867689
• Molecular Formula: C22H20ClN2OS+
• Molecular Weight: 395.94 g/mol
• Exact Mass: 395.10
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
• SMILES: CCc1ccccc1NC(=S)/C(=C(\O)c1ccc(Cl)cc1)[n+]1ccccc1
• InChI: InChI=1S/C22H19ClN2OS/c1-2-16-8-4-5-9-19(16)24-22(27)20(25-14-6-3-7-15-25)21(26)17-10-12-18(23)13-11-17/h3-15H,2H2,1H3,(H-,24,26,27)/p+1
• InChIKey: FGQHAYXKLUEFDG-UHFFFAOYSA-O
• XLogP: 5.51
• TPSA: 36.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.94
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135867689) is (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCc1ccccc1NC(=S)/C(=C(\O)c1ccc(Cl)cc1)[n+]1ccccc1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The InChIKey is FGQHAYXKLUEFDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClN2OS/c1-2-16-8-4-5-9-19(16)24-22(27)20(25-14-6-3-7-15-25)21(26)17-10-12-18(23)13-11-17/h3-15H,2H2,1H3,(H-,24,26,27)/p+1.

What are the key properties of (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?

(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 395.94 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135867689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).