[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone

C19H16F3N3O5S — CID 162537993

About [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone

[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone (PubChem CID 162537993) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 162537993
• Molecular Formula: C19H16F3N3O5S
• Molecular Weight: 455.41 g/mol
• Exact Mass: 455.08
• IUPAC Name: [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)C2C(c3ccc([N+](=O)[O-])cc3)NC(=S)NC2(O)C(F)(F)F)cc1
• InChI: InChI=1S/C19H16F3N3O5S/c1-30-13-8-4-11(5-9-13)16(26)14-15(10-2-6-12(7-3-10)25(28)29)23-17(31)24-18(14,27)19(20,21)22/h2-9,14-15,27H,1H3,(H2,23,24,31)
• InChIKey: XPHUVMYWFUIZJZ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 113.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone (CID 162537993) is [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2C(c3ccc([N+](=O)[O-])cc3)NC(=S)NC2(O)C(F)(F)F)cc1.

What is the InChIKey of [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

The InChIKey is XPHUVMYWFUIZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-30-13-8-4-11(5-9-13)16(26)14-15(10-2-6-12(7-3-10)25(28)29)23-17(31)24-18(14,27)19(20,21)22/h2-9,14-15,27H,1H3,(H2,23,24,31).

What are the key properties of [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone?

[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone has a molecular weight of 455.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 162537993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).