(Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

C23H21Cl2N2O2S+ — CID 135910131

About (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

(Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135910131) has the molecular formula C23H21Cl2N2O2S+ and a molecular weight of 460.41 g/mol. Its IUPAC name is (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

• Compound Name: (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
• PubChem CID: 135910131
• Molecular Formula: C23H21Cl2N2O2S+
• Molecular Weight: 460.41 g/mol
• Exact Mass: 459.07
• IUPAC Name: (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
• SMILES: CCOc1ccc(NC(=S)/C(=C(/O)c2ccc(Cl)c(Cl)c2)[n+]2cccc(C)c2)cc1
• InChI: InChI=1S/C23H20Cl2N2O2S/c1-3-29-18-9-7-17(8-10-18)26-23(30)21(27-12-4-5-15(2)14-27)22(28)16-6-11-19(24)20(25)13-16/h4-14H,3H2,1-2H3,(H-,26,28,30)/p+1
• InChIKey: KGNCNGJRKVHLPL-UHFFFAOYSA-O
• XLogP: 6.31
• TPSA: 45.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

The IUPAC name of (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135910131) is (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

What is the SMILES notation for (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

The canonical SMILES for (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is CCOc1ccc(NC(=S)/C(=C(/O)c2ccc(Cl)c(Cl)c2)[n+]2cccc(C)c2)cc1.

What is the InChIKey of (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

The InChIKey is KGNCNGJRKVHLPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20Cl2N2O2S/c1-3-29-18-9-7-17(8-10-18)26-23(30)21(27-12-4-5-15(2)14-27)22(28)16-6-11-19(24)20(25)13-16/h4-14H,3H2,1-2H3,(H-,26,28,30)/p+1.

What are the key properties of (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

(Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 460.41 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135910131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).