(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide

C23H22N3O3S+ — CID 135951001

About (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide

(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide (PubChem CID 135951001) has the molecular formula C23H22N3O3S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide.

Molecular Properties

• Compound Name: (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
• PubChem CID: 135951001
• Molecular Formula: C23H22N3O3S+
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.14
• IUPAC Name: (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
• SMILES: CCc1ccccc1NC(=S)/C(=C(/O)c1ccc([N+](=O)[O-])cc1)[n+]1cccc(C)c1
• InChI: InChI=1S/C23H21N3O3S/c1-3-17-8-4-5-9-20(17)24-23(30)21(25-14-6-7-16(2)15-25)22(27)18-10-12-19(13-11-18)26(28)29/h4-15H,3H2,1-2H3,(H-,24,27,30)/p+1
• InChIKey: VUSPPNMUAQFNPB-UHFFFAOYSA-O
• XLogP: 5.08
• TPSA: 79.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?

The IUPAC name of (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide (CID 135951001) is (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide.

What is the SMILES notation for (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?

The canonical SMILES for (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide is CCc1ccccc1NC(=S)/C(=C(/O)c1ccc([N+](=O)[O-])cc1)[n+]1cccc(C)c1.

What is the InChIKey of (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?

The InChIKey is VUSPPNMUAQFNPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O3S/c1-3-17-8-4-5-9-20(17)24-23(30)21(25-14-6-7-16(2)15-25)22(27)18-10-12-19(13-11-18)26(28)29/h4-15H,3H2,1-2H3,(H-,24,27,30)/p+1.

What are the key properties of (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide?

(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide has a molecular weight of 420.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide is sourced from PubChem (CID 135951001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).