(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C48H40N6O8S — CID 139680392

About (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 139680392) has the molecular formula C48H40N6O8S and a molecular weight of 860.95 g/mol. Its IUPAC name is (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 139680392
• Molecular Formula: C48H40N6O8S
• Molecular Weight: 860.95 g/mol
• Exact Mass: 860.26
• IUPAC Name: (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: COc1ccc(COc2cnc(-c3nnc(CO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)o3)cc2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H40N6O8S/c1-57-37-22-18-32(19-23-37)28-59-41-26-39(49-27-42(41)60-29-33-20-24-38(58-2)25-21-33)45-53-52-43(62-45)30-61-54-44(46(55)56)40-31-63-47(50-40)51-48(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h3-27,31H,28-30H2,1-2H3,(H,50,51)(H,55,56)/b54-44-
• InChIKey: VWIKLNQXAQJZFU-ZCPJAKAISA-N
• XLogP: 9.17
• TPSA: 172.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.95
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 139680392) is (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COc1ccc(COc2cnc(-c3nnc(CO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)o3)cc2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is VWIKLNQXAQJZFU-ZCPJAKAISA-N. The full InChI is InChI=1S/C48H40N6O8S/c1-57-37-22-18-32(19-23-37)28-59-41-26-39(49-27-42(41)60-29-33-20-24-38(58-2)25-21-33)45-53-52-43(62-45)30-61-54-44(46(55)56)40-31-63-47(50-40)51-48(34-12-6-3-7-13-34,35-14-8-4-9-15-35)36-16-10-5-11-17-36/h3-27,31H,28-30H2,1-2H3,(H,50,51)(H,55,56)/b54-44-.

What are the key properties of (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 860.95 g/mol, XLogP of 9.17, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 139680392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).