ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate

C27H30N2O4S — CID 54196261

IUPACethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCON=C(C)c2ccc(-c3ccccn3)cc2)cc1)SC
InChIInChI=1S/C27H30N2O4S/c1-4-31-27(30)26(34-3)19-21-8-14-24(15-9-21)32-17-18-33-29-20(2)22-10-12-23(13-11-22)25-7-5-6-16-28-25/h5-16,26H,4,17-19H2,1-3H3
InChIKeyPMADPTABIGGYLL-UHFFFAOYSA-N
MW478.61 g/mol
LogP5.41
Rot. Bonds12

About ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate

ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate (PubChem CID 54196261) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate
PubChem CID54196261
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Nameethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCON=C(C)c2ccc(-c3ccccn3)cc2)cc1)SC
InChIInChI=1S/C27H30N2O4S/c1-4-31-27(30)26(34-3)19-21-8-14-24(15-9-21)32-17-18-33-29-20(2)22-10-12-23(13-11-22)25-7-5-6-16-28-25/h5-16,26H,4,17-19H2,1-3H3
InChIKeyPMADPTABIGGYLL-UHFFFAOYSA-N
XLogP5.41
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate (CID 54196261) is ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCON=C(C)c2ccc(-c3ccccn3)cc2)cc1)SC.
What is the InChIKey of ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate?
The InChIKey is PMADPTABIGGYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-4-31-27(30)26(34-3)19-21-8-14-24(15-9-21)32-17-18-33-29-20(2)22-10-12-23(13-11-22)25-7-5-6-16-28-25/h5-16,26H,4,17-19H2,1-3H3.
What are the key properties of ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate?
ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate has a molecular weight of 478.61 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoate is sourced from PubChem (CID 54196261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).