(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide

C25H19Cl2N2O2S+ — CID 135982897

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

(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide (PubChem CID 135982897) has the molecular formula C25H19Cl2N2O2S+ and a molecular weight of 482.41 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide
• PubChem CID: 135982897
• Molecular Formula: C25H19Cl2N2O2S+
• Molecular Weight: 482.41 g/mol
• Exact Mass: 481.05
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide
• SMILES: OCc1ccc[n+](/C(C(=S)Nc2cccc3ccccc23)=C(/O)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C25H18Cl2N2O2S/c26-20-11-10-18(13-21(20)27)24(31)23(29-12-4-5-16(14-29)15-30)25(32)28-22-9-3-7-17-6-1-2-8-19(17)22/h1-14,30H,15H2,(H-,28,31,32)/p+1
• InChIKey: BOEIRIOYIJAMIO-UHFFFAOYSA-O
• XLogP: 6.25
• TPSA: 56.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	6.25
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)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide (CID 135982897) is (E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide.

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

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide is OCc1ccc[n+](/C(C(=S)Nc2cccc3ccccc23)=C(/O)c2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is BOEIRIOYIJAMIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18Cl2N2O2S/c26-20-11-10-18(13-21(20)27)24(31)23(29-12-4-5-16(14-29)15-30)25(32)28-22-9-3-7-17-6-1-2-8-19(17)22/h1-14,30H,15H2,(H-,28,31,32)/p+1.

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

(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide has a molecular weight of 482.41 g/mol, XLogP of 6.25, 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)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-naphthalen-1-ylprop-2-enethioamide is sourced from PubChem (CID 135982897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).