(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide

C22H19F2N2O2S+ — CID 135932265

About (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide

(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide (PubChem CID 135932265) has the molecular formula C22H19F2N2O2S+ and a molecular weight of 413.47 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide.

Molecular Properties

• Compound Name: (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
• PubChem CID: 135932265
• Molecular Formula: C22H19F2N2O2S+
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.11
• IUPAC Name: (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide
• SMILES: Cc1ccc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccc(OC(F)F)cc2)c1
• InChI: InChI=1S/C22H18F2N2O2S/c1-15-6-5-13-26(14-15)19(21(29)25-17-7-3-2-4-8-17)20(27)16-9-11-18(12-10-16)28-22(23)24/h2-14,22H,1H3,(H-,25,27,29)/p+1
• InChIKey: CRLSCQDIQANPBC-UHFFFAOYSA-O
• XLogP: 5.21
• TPSA: 45.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	5.21
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-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide?

The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide (CID 135932265) is (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide.

What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide?

The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide is Cc1ccc[n+](/C(C(=S)Nc2ccccc2)=C(\O)c2ccc(OC(F)F)cc2)c1.

What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide?

The InChIKey is CRLSCQDIQANPBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F2N2O2S/c1-15-6-5-13-26(14-15)19(21(29)25-17-7-3-2-4-8-17)20(27)16-9-11-18(12-10-16)28-22(23)24/h2-14,22H,1H3,(H-,25,27,29)/p+1.

What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide?

(Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide has a molecular weight of 413.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-phenylprop-2-enethioamide is sourced from PubChem (CID 135932265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).