(2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C56H44N4O6S — CID 19883919

About (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 19883919) has the molecular formula C56H44N4O6S and a molecular weight of 901.06 g/mol. Its IUPAC name is (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 19883919
• Molecular Formula: C56H44N4O6S
• Molecular Weight: 901.06 g/mol
• Exact Mass: 900.30
• IUPAC Name: (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(O)/C(=N\OC(OC(c1ccccc1)c1ccccc1)C1=CC(=O)C(OC(c2ccccc2)c2ccccc2)C=N1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C56H44N4O6S/c61-48-36-46(57-37-49(48)64-51(39-22-8-1-9-23-39)40-24-10-2-11-25-40)54(65-52(41-26-12-3-13-27-41)42-28-14-4-15-29-42)66-60-50(53(62)63)47-38-67-55(58-47)59-56(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-38,49,51-52,54H,(H,58,59)(H,62,63)/b60-50-
• InChIKey: OWRXEBIWTBPCGC-BAAQFVISSA-N
• XLogP: 11.20
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.06
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 19883919) is (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is O=C(O)/C(=N\OC(OC(c1ccccc1)c1ccccc1)C1=CC(=O)C(OC(c2ccccc2)c2ccccc2)C=N1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is OWRXEBIWTBPCGC-BAAQFVISSA-N. The full InChI is InChI=1S/C56H44N4O6S/c61-48-36-46(57-37-49(48)64-51(39-22-8-1-9-23-39)40-24-10-2-11-25-40)54(65-52(41-26-12-3-13-27-41)42-28-14-4-15-29-42)66-60-50(53(62)63)47-38-67-55(58-47)59-56(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-38,49,51-52,54H,(H,58,59)(H,62,63)/b60-50-.

What are the key properties of (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 901.06 g/mol, XLogP of 11.20, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[benzhydryloxy-(3-benzhydryloxy-4-oxo-3H-pyridin-6-yl)methoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 19883919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).