4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

C38H32N4O4S — CID 54565152

About 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (PubChem CID 54565152) has the molecular formula C38H32N4O4S and a molecular weight of 640.76 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
• PubChem CID: 54565152
• Molecular Formula: C38H32N4O4S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.21
• IUPAC Name: 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
• SMILES: COc1ccc2nc(COc3ccc(Cc4sc(=O)n(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4O)cc3)n(C)c2n1
• InChI: InChI=1S/C38H32N4O4S/c1-41-33(39-31-22-23-34(45-2)40-35(31)41)25-46-30-20-18-26(19-21-30)24-32-36(43)42(37(44)47-32)38(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-23,43H,24-25H2,1-2H3
• InChIKey: ZTHGPWIUPBRIKL-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?

The IUPAC name of 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (CID 54565152) is 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.

What is the SMILES notation for 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?

The canonical SMILES for 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is COc1ccc2nc(COc3ccc(Cc4sc(=O)n(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4O)cc3)n(C)c2n1.

What is the InChIKey of 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?

The InChIKey is ZTHGPWIUPBRIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O4S/c1-41-33(39-31-22-23-34(45-2)40-35(31)41)25-46-30-20-18-26(19-21-30)24-32-36(43)42(37(44)47-32)38(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-23,43H,24-25H2,1-2H3.

What are the key properties of 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?

4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one has a molecular weight of 640.76 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[[4-[(5-methoxy-3-methylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 54565152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).