2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C53H50FN3O11S — CID 139629928

About 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 139629928) has the molecular formula C53H50FN3O11S and a molecular weight of 956.06 g/mol. Its IUPAC name is 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 139629928
• Molecular Formula: C53H50FN3O11S
• Molecular Weight: 956.06 g/mol
• Exact Mass: 955.32
• IUPAC Name: 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: COCCOCOc1c(F)ccc(C(ON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)c1OCOCCOC
• InChI: InChI=1S/C53H50FN3O11S/c1-61-30-32-63-35-65-47-42(28-29-43(54)49(47)66-36-64-33-31-62-2)48(51(60)67-46(37-18-8-3-9-19-37)38-20-10-4-11-21-38)68-57-45(50(58)59)44-34-69-52(55-44)56-53(39-22-12-5-13-23-39,40-24-14-6-15-25-40)41-26-16-7-17-27-41/h3-29,34,46,48H,30-33,35-36H2,1-2H3,(H,55,56)(H,58,59)
• InChIKey: HSZDEASFLNFWRV-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 165.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.06
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 139629928) is 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COCCOCOc1c(F)ccc(C(ON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)c1OCOCCOC.

What is the InChIKey of 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is HSZDEASFLNFWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50FN3O11S/c1-61-30-32-63-35-65-47-42(28-29-43(54)49(47)66-36-64-33-31-62-2)48(51(60)67-46(37-18-8-3-9-19-37)38-20-10-4-11-21-38)68-57-45(50(58)59)44-34-69-52(55-44)56-53(39-22-12-5-13-23-39,40-24-14-6-15-25-40)41-26-16-7-17-27-41/h3-29,34,46,48H,30-33,35-36H2,1-2H3,(H,55,56)(H,58,59).

What are the key properties of 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 956.06 g/mol, XLogP of 9.56, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-benzhydryloxy-1-[4-fluoro-2,3-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 139629928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).