(2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide

C47H42N4O4S — CID 170453471

About (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide

(2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide (PubChem CID 170453471) has the molecular formula C47H42N4O4S and a molecular weight of 758.94 g/mol. Its IUPAC name is (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide.

Molecular Properties

• Compound Name: (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
• PubChem CID: 170453471
• Molecular Formula: C47H42N4O4S
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.29
• IUPAC Name: (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide
• SMILES: COC(CNC(=O)/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OC
• InChI: InChI=1S/C47H42N4O4S/c1-53-42(54-2)33-48-44(52)43(51-55-47(38-27-15-6-16-28-38,39-29-17-7-18-30-39)40-31-19-8-20-32-40)41-34-56-45(49-41)50-46(35-21-9-3-10-22-35,36-23-11-4-12-24-36)37-25-13-5-14-26-37/h3-32,34,42H,33H2,1-2H3,(H,48,52)(H,49,50)/b51-43-
• InChIKey: WUPPJPMFSXBNRT-QHTNNWRJSA-N
• XLogP: 8.99
• TPSA: 94.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide?

The IUPAC name of (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide (CID 170453471) is (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide.

What is the SMILES notation for (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide?

The canonical SMILES for (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide is COC(CNC(=O)/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)OC.

What is the InChIKey of (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide?

The InChIKey is WUPPJPMFSXBNRT-QHTNNWRJSA-N. The full InChI is InChI=1S/C47H42N4O4S/c1-53-42(54-2)33-48-44(52)43(51-55-47(38-27-15-6-16-28-38,39-29-17-7-18-30-39)40-31-19-8-20-32-40)41-34-56-45(49-41)50-46(35-21-9-3-10-22-35,36-23-11-4-12-24-36)37-25-13-5-14-26-37/h3-32,34,42H,33H2,1-2H3,(H,48,52)(H,49,50)/b51-43-.

What are the key properties of (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide?

(2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide has a molecular weight of 758.94 g/mol, XLogP of 8.99, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-(2,2-dimethoxyethyl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetamide is sourced from PubChem (CID 170453471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).