4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

C37H30N4O3S — CID 54517983

IUPAC4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESCC(Oc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1nc2ccncc2[nH]1
InChIInChI=1S/C37H30N4O3S/c1-25(34-39-31-21-22-38-24-32(31)40-34)44-30-19-17-26(18-20-30)23-33-35(42)41(36(43)45-33)37(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,24-25,42H,23H2,1H3,(H,39,40)
InChIKeyYNSZIDKHAVONHO-UHFFFAOYSA-N
MW610.74 g/mol
LogP7.46
Rot. Bonds9

About 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (PubChem CID 54517983) has the molecular formula C37H30N4O3S and a molecular weight of 610.74 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
PubChem CID54517983
Molecular FormulaC37H30N4O3S
Molecular Weight610.74 g/mol
Exact Mass610.20
IUPAC Name4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESCC(Oc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1nc2ccncc2[nH]1
InChIInChI=1S/C37H30N4O3S/c1-25(34-39-31-21-22-38-24-32(31)40-34)44-30-19-17-26(18-20-30)23-33-35(42)41(36(43)45-33)37(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,24-25,42H,23H2,1H3,(H,39,40)
InChIKeyYNSZIDKHAVONHO-UHFFFAOYSA-N
XLogP7.46
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one 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 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (CID 54517983) is 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is CC(Oc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1nc2ccncc2[nH]1.
What is the InChIKey of 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The InChIKey is YNSZIDKHAVONHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O3S/c1-25(34-39-31-21-22-38-24-32(31)40-34)44-30-19-17-26(18-20-30)23-33-35(42)41(36(43)45-33)37(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,24-25,42H,23H2,1H3,(H,39,40).
What are the key properties of 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one has a molecular weight of 610.74 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 54517983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).