ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate

C45H37N3O3S — CID 14807371

About ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate

ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate (PubChem CID 14807371) has the molecular formula C45H37N3O3S and a molecular weight of 699.88 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
• PubChem CID: 14807371
• Molecular Formula: C45H37N3O3S
• Molecular Weight: 699.88 g/mol
• Exact Mass: 699.26
• IUPAC Name: ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
• SMILES: CCOC(=O)/C(=N\OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C45H37N3O3S/c1-2-50-42(49)41(48-51-45(37-27-15-6-16-28-37,38-29-17-7-18-30-38)39-31-19-8-20-32-39)40-33-52-43(46-40)47-44(34-21-9-3-10-22-34,35-23-11-4-12-24-35)36-25-13-5-14-26-36/h3-33H,2H2,1H3,(H,46,47)/b48-41-
• InChIKey: FKRLRAWKHDWOEM-BCUHICPISA-N
• XLogP: 9.82
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.88
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate?

The IUPAC name of ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate (CID 14807371) is ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate.

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

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

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

The InChIKey is FKRLRAWKHDWOEM-BCUHICPISA-N. The full InChI is InChI=1S/C45H37N3O3S/c1-2-50-42(49)41(48-51-45(37-27-15-6-16-28-37,38-29-17-7-18-30-38)39-31-19-8-20-32-39)40-33-52-43(46-40)47-44(34-21-9-3-10-22-34,35-23-11-4-12-24-35)36-25-13-5-14-26-36/h3-33H,2H2,1H3,(H,46,47)/b48-41-.

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

ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate has a molecular weight of 699.88 g/mol, XLogP of 9.82, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate is sourced from PubChem (CID 14807371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).