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

C21H17ClFN2OS+ — CID 135761332

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

3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135761332) has the molecular formula C21H17ClFN2OS+ and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
• PubChem CID: 135761332
• Molecular Formula: C21H17ClFN2OS+
• Molecular Weight: 399.90 g/mol
• Exact Mass: 399.07
• IUPAC Name: 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
• SMILES: Cc1ccc[n+](C(C(=S)Nc2ccccc2F)=C(O)c2ccccc2Cl)c1
• InChI: InChI=1S/C21H16ClFN2OS/c1-14-7-6-12-25(13-14)19(20(26)15-8-2-3-9-16(15)22)21(27)24-18-11-5-4-10-17(18)23/h2-13H,1H3,(H-,24,26,27)/p+1
• InChIKey: GOBQQTOQYHAATE-UHFFFAOYSA-O
• XLogP: 5.40
• TPSA: 36.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.90
LogP ≤ 5	5.40
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 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

The IUPAC name of 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135761332) is 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is Cc1ccc[n+](C(C(=S)Nc2ccccc2F)=C(O)c2ccccc2Cl)c1.

What is the InChIKey of 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

The InChIKey is GOBQQTOQYHAATE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClFN2OS/c1-14-7-6-12-25(13-14)19(20(26)15-8-2-3-9-16(15)22)21(27)24-18-11-5-4-10-17(18)23/h2-13H,1H3,(H-,24,26,27)/p+1.

What are the key properties of 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 399.90 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135761332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).