(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide

C23H21Cl2N2O2S+ — CID 135982746

About (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide

(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide (PubChem CID 135982746) has the molecular formula C23H21Cl2N2O2S+ and a molecular weight of 460.41 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
• PubChem CID: 135982746
• Molecular Formula: C23H21Cl2N2O2S+
• Molecular Weight: 460.41 g/mol
• Exact Mass: 459.07
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
• SMILES: Cc1cc(C)cc(NC(=S)/C(=C(\O)c2ccc(Cl)c(Cl)c2)[n+]2cccc(CO)c2)c1
• InChI: InChI=1S/C23H20Cl2N2O2S/c1-14-8-15(2)10-18(9-14)26-23(30)21(27-7-3-4-16(12-27)13-28)22(29)17-5-6-19(24)20(25)11-17/h3-12,28H,13H2,1-2H3,(H-,26,29,30)/p+1
• InChIKey: BFEHAJGBGZANKB-UHFFFAOYSA-O
• XLogP: 5.71
• TPSA: 56.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
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 (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide (CID 135982746) is (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide is Cc1cc(C)cc(NC(=S)/C(=C(\O)c2ccc(Cl)c(Cl)c2)[n+]2cccc(CO)c2)c1.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

The InChIKey is BFEHAJGBGZANKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20Cl2N2O2S/c1-14-8-15(2)10-18(9-14)26-23(30)21(27-7-3-4-16(12-27)13-28)22(29)17-5-6-19(24)20(25)11-17/h3-12,28H,13H2,1-2H3,(H-,26,29,30)/p+1.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?

(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide has a molecular weight of 460.41 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide is sourced from PubChem (CID 135982746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).