(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C21H17ClN3O3S+ — CID 135982941

About (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135982941) has the molecular formula C21H17ClN3O3S+ and a molecular weight of 426.91 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

• Compound Name: (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
• PubChem CID: 135982941
• Molecular Formula: C21H17ClN3O3S+
• Molecular Weight: 426.91 g/mol
• Exact Mass: 426.07
• IUPAC Name: (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
• SMILES: Cc1c(Cl)cccc1NC(=S)/C(=C(\O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1
• InChI: InChI=1S/C21H16ClN3O3S/c1-14-17(22)6-5-7-18(14)23-21(29)19(24-12-3-2-4-13-24)20(26)15-8-10-16(11-9-15)25(27)28/h2-13H,1H3,(H-,23,26,29)/p+1
• InChIKey: RSCQJGNQLLXXSR-UHFFFAOYSA-O
• XLogP: 5.17
• TPSA: 79.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.91
LogP ≤ 5	5.17
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 (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135982941) is (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1c(Cl)cccc1NC(=S)/C(=C(\O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1.

What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?

The InChIKey is RSCQJGNQLLXXSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16ClN3O3S/c1-14-17(22)6-5-7-18(14)23-21(29)19(24-12-3-2-4-13-24)20(26)15-8-10-16(11-9-15)25(27)28/h2-13H,1H3,(H-,23,26,29)/p+1.

What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?

(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 426.91 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135982941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).