2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C39H39F2N3O9S — CID 151407525

About 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 151407525) has the molecular formula C39H39F2N3O9S and a molecular weight of 763.82 g/mol. Its IUPAC name is 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 151407525
• Molecular Formula: C39H39F2N3O9S
• Molecular Weight: 763.82 g/mol
• Exact Mass: 763.24
• IUPAC Name: 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: COCCOCOc1c(F)cc(CON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c(F)c1OCOCCOC
• InChI: InChI=1S/C39H39F2N3O9S/c1-47-18-20-49-25-51-35-31(40)22-27(33(41)36(35)52-26-50-21-19-48-2)23-53-44-34(37(45)46)32-24-54-38(42-32)43-39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-17,22,24H,18-21,23,25-26H2,1-2H3,(H,42,43)(H,45,46)
• InChIKey: OXUVWNKSGVJWGK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 139.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.82
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 151407525) is 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COCCOCOc1c(F)cc(CON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c(F)c1OCOCCOC.

What is the InChIKey of 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is OXUVWNKSGVJWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O9S/c1-47-18-20-49-25-51-35-31(40)22-27(33(41)36(35)52-26-50-21-19-48-2)23-53-44-34(37(45)46)32-24-54-38(42-32)43-39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-17,22,24H,18-21,23,25-26H2,1-2H3,(H,42,43)(H,45,46).

What are the key properties of 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 763.82 g/mol, XLogP of 6.83, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 151407525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).