3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

C22H17Cl2F2N2O2S+ — CID 135480931

About 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide

3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (PubChem CID 135480931) has the molecular formula C22H17Cl2F2N2O2S+ and a molecular weight of 482.36 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
• PubChem CID: 135480931
• Molecular Formula: C22H17Cl2F2N2O2S+
• Molecular Weight: 482.36 g/mol
• Exact Mass: 481.04
• IUPAC Name: 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
• SMILES: Cc1ccc[n+](C(C(=S)Nc2ccc(OC(F)F)cc2)=C(O)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C22H16Cl2F2N2O2S/c1-13-3-2-10-28(12-13)19(20(29)14-4-9-17(23)18(24)11-14)21(31)27-15-5-7-16(8-6-15)30-22(25)26/h2-12,22H,1H3,(H-,27,29,31)/p+1
• InChIKey: PTFLOQUJHIBIRI-UHFFFAOYSA-O
• XLogP: 6.51
• TPSA: 45.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.36
LogP ≤ 5	6.51
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 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide?

The IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide (CID 135480931) is 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide.

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

The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is Cc1ccc[n+](C(C(=S)Nc2ccc(OC(F)F)cc2)=C(O)c2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is PTFLOQUJHIBIRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16Cl2F2N2O2S/c1-13-3-2-10-28(12-13)19(20(29)14-4-9-17(23)18(24)11-14)21(31)27-15-5-7-16(8-6-15)30-22(25)26/h2-12,22H,1H3,(H-,27,29,31)/p+1.

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

3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide has a molecular weight of 482.36 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-N-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide is sourced from PubChem (CID 135480931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).