diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C30H32N3O3PS2 — CID 23198625

About diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 23198625) has the molecular formula C30H32N3O3PS2 and a molecular weight of 577.71 g/mol. Its IUPAC name is diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 23198625
• Molecular Formula: C30H32N3O3PS2
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.16
• IUPAC Name: diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CCO/N=C(\C(=O)OP(=S)(CC)CC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C30H32N3O3PS2/c1-4-35-33-27(28(34)36-37(38,5-2)6-3)26-22-39-29(31-26)32-30(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22H,4-6H2,1-3H3,(H,31,32)/b33-27-
• InChIKey: ROHILHMOSLTQCK-KGGMANCPSA-N
• XLogP: 7.27
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 23198625) is diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is CCO/N=C(\C(=O)OP(=S)(CC)CC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is ROHILHMOSLTQCK-KGGMANCPSA-N. The full InChI is InChI=1S/C30H32N3O3PS2/c1-4-35-33-27(28(34)36-37(38,5-2)6-3)26-22-39-29(31-26)32-30(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22H,4-6H2,1-3H3,(H,31,32)/b33-27-.

What are the key properties of diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 577.71 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethylphosphinothioyl (2Z)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 23198625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).