2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C44H38N4O6S — CID 90771055

About 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 90771055) has the molecular formula C44H38N4O6S and a molecular weight of 750.88 g/mol. Its IUPAC name is 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 90771055
• Molecular Formula: C44H38N4O6S
• Molecular Weight: 750.88 g/mol
• Exact Mass: 750.25
• IUPAC Name: 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: CON1C=C(OC(c2ccccc2)c2ccccc2)C(=O)CC1CON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C44H38N4O6S/c1-52-48-28-39(54-41(31-17-7-2-8-18-31)32-19-9-3-10-20-32)38(49)27-36(48)29-53-47-40(42(50)51)37-30-55-43(45-37)46-44(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,28,30,36,41H,27,29H2,1H3,(H,45,46)(H,50,51)
• InChIKey: LVTDPFZXHDVPIK-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 122.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.88
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 90771055) is 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CON1C=C(OC(c2ccccc2)c2ccccc2)C(=O)CC1CON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is LVTDPFZXHDVPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O6S/c1-52-48-28-39(54-41(31-17-7-2-8-18-31)32-19-9-3-10-20-32)38(49)27-36(48)29-53-47-40(42(50)51)37-30-55-43(45-37)46-44(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,28,30,36,41H,27,29H2,1H3,(H,45,46)(H,50,51).

What are the key properties of 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 750.88 g/mol, XLogP of 8.20, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzhydryloxy-1-methoxy-4-oxo-2,3-dihydropyridin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 90771055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).