4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

C39H35N3O5S — CID 56978756

IUPAC4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESC=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(OC)nc1
InChIInChI=1S/C39H35N3O5S/c1-28(30-20-23-36(45-2)40-27-30)41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27,41,43H,1,24-26H2,2H3
InChIKeyGENRGFFBRJBFQD-UHFFFAOYSA-N
MW657.79 g/mol
LogP7.02
Rot. Bonds14

About 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one

4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (PubChem CID 56978756) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
PubChem CID56978756
Molecular FormulaC39H35N3O5S
Molecular Weight657.79 g/mol
Exact Mass657.23
IUPAC Name4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESC=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(OC)nc1
InChIInChI=1S/C39H35N3O5S/c1-28(30-20-23-36(45-2)40-27-30)41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27,41,43H,1,24-26H2,2H3
InChIKeyGENRGFFBRJBFQD-UHFFFAOYSA-N
XLogP7.02
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one
CID 54444168
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
4-hydroxy-5-[[4-[(3-methyl-5-propan-2-yloxyimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
CID 54206680
4-hydroxy-5-[[4-[2-[1-(1-methyl-2-phenylimidazol-4-yl)ethenylamino]oxyethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 57105498
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
ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate
CID 57009679
5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 56985533
4-methoxy-N-(2-phenoxyethoxy)benzamide
CID 110294662
2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
CID 90815650
2-(4-bromophenoxy)ethyl 6-methoxypyridine-3-carboxylate
CID 55443983
N-methoxy-1-[4-[2-[4-[1-(methoxyamino)ethenyl]phenoxy]ethoxy]phenyl]ethenamine
CID 2327646
6-methoxy-N-phenylpyridine-3-carboxamide
CID 44512975

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (CID 56978756) is 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is C=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(OC)nc1.
What is the InChIKey of 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The InChIKey is GENRGFFBRJBFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-28(30-20-23-36(45-2)40-27-30)41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27,41,43H,1,24-26H2,2H3.
What are the key properties of 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one has a molecular weight of 657.79 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[2-[1-(6-methoxy-3-pyridinyl)ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 56978756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).