(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide

C23H19F3N3O4S+ — CID 135982892

About (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide

(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide (PubChem CID 135982892) has the molecular formula C23H19F3N3O4S+ and a molecular weight of 490.48 g/mol. Its IUPAC name is (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
• PubChem CID: 135982892
• Molecular Formula: C23H19F3N3O4S+
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.10
• IUPAC Name: (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
• SMILES: Cc1ccc(/C(O)=C(/C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H18F3N3O4S/c1-14-7-8-16(10-19(14)29(32)33)21(31)20(28-9-3-4-15(12-28)13-30)22(34)27-18-6-2-5-17(11-18)23(24,25)26/h2-12,30H,13H2,1H3,(H-,27,31,34)/p+1
• InChIKey: CQXNKIQDUOYYFO-UHFFFAOYSA-O
• XLogP: 5.03
• TPSA: 99.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

The IUPAC name of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide (CID 135982892) is (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide.

What is the SMILES notation for (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

The canonical SMILES for (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide is Cc1ccc(/C(O)=C(/C(=S)Nc2cccc(C(F)(F)F)c2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-].

What is the InChIKey of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

The InChIKey is CQXNKIQDUOYYFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18F3N3O4S/c1-14-7-8-16(10-19(14)29(32)33)21(31)20(28-9-3-4-15(12-28)13-30)22(34)27-18-6-2-5-17(11-18)23(24,25)26/h2-12,30H,13H2,1H3,(H-,27,31,34)/p+1.

What are the key properties of (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide?

(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide has a molecular weight of 490.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide is sourced from PubChem (CID 135982892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).