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

C53H51N3O11S — CID 54043218

IUPAC2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOCCOCOc1ccc(C(ON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC
InChIInChI=1S/C53H51N3O11S/c1-60-30-32-62-36-64-45-29-28-40(34-46(45)65-37-63-33-31-61-2)49(51(59)66-48(38-18-8-3-9-19-38)39-20-10-4-11-21-39)67-56-47(50(57)58)44-35-68-52(54-44)55-53(41-22-12-5-13-23-41,42-24-14-6-15-25-42)43-26-16-7-17-27-43/h3-29,34-35,48-49H,30-33,36-37H2,1-2H3,(H,54,55)(H,57,58)
InChIKeyLNUHNCGSYKYRBT-UHFFFAOYSA-N
MW938.07 g/mol
LogP9.43
Rot. Bonds26

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

2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 54043218) has the molecular formula C53H51N3O11S and a molecular weight of 938.07 g/mol. Its IUPAC name is 2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID54043218
Molecular FormulaC53H51N3O11S
Molecular Weight938.07 g/mol
Exact Mass937.32
IUPAC Name2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOCCOCOc1ccc(C(ON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC
InChIInChI=1S/C53H51N3O11S/c1-60-30-32-62-36-64-45-29-28-40(34-46(45)65-37-63-33-31-61-2)49(51(59)66-48(38-18-8-3-9-19-38)39-20-10-4-11-21-39)67-56-47(50(57)58)44-35-68-52(54-44)55-53(41-22-12-5-13-23-41,42-24-14-6-15-25-42)43-26-16-7-17-27-43/h3-29,34-35,48-49H,30-33,36-37H2,1-2H3,(H,54,55)(H,57,58)
InChIKeyLNUHNCGSYKYRBT-UHFFFAOYSA-N
XLogP9.43
TPSA165.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.07
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzhydryloxy-1-[3,4-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-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 54043218) is 2-[2-benzhydryloxy-1-[3,4-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-[3,4-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-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COCCOCOc1ccc(C(ON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC.
What is the InChIKey of 2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LNUHNCGSYKYRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N3O11S/c1-60-30-32-62-36-64-45-29-28-40(34-46(45)65-37-63-33-31-61-2)49(51(59)66-48(38-18-8-3-9-19-38)39-20-10-4-11-21-39)67-56-47(50(57)58)44-35-68-52(54-44)55-53(41-22-12-5-13-23-41,42-24-14-6-15-25-42)43-26-16-7-17-27-43/h3-29,34-35,48-49H,30-33,36-37H2,1-2H3,(H,54,55)(H,57,58).
What are the key properties of 2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 938.07 g/mol, XLogP of 9.43, 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-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 54043218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).