(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate

C25H30N2O4S — CID 58785603

IUPAC(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate
SMILESC=Cc1ccc(OC(=O)CO/N=C(/c2ccc(SC)cc2)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-5-19-6-10-21(11-7-19)31-23(28)18-30-26-24(20-8-12-22(32-4)13-9-20)25(2,3)27-14-16-29-17-15-27/h5-13H,1,14-18H2,2-4H3/b26-24-
InChIKeyNEVDXLCLSQHTIW-LCUIJRPUSA-N
MW454.59 g/mol
LogP4.49
Rot. Bonds9

About (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate

(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate (PubChem CID 58785603) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate.

Molecular Properties

Compound Name(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate
PubChem CID58785603
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate
SMILESC=Cc1ccc(OC(=O)CO/N=C(/c2ccc(SC)cc2)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C25H30N2O4S/c1-5-19-6-10-21(11-7-19)31-23(28)18-30-26-24(20-8-12-22(32-4)13-9-20)25(2,3)27-14-16-29-17-15-27/h5-13H,1,14-18H2,2-4H3/b26-24-
InChIKeyNEVDXLCLSQHTIW-LCUIJRPUSA-N
XLogP4.49
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate?
The IUPAC name of (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate (CID 58785603) is (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate.
What is the SMILES notation for (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate?
The canonical SMILES for (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate is C=Cc1ccc(OC(=O)CO/N=C(/c2ccc(SC)cc2)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate?
The InChIKey is NEVDXLCLSQHTIW-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-5-19-6-10-21(11-7-19)31-23(28)18-30-26-24(20-8-12-22(32-4)13-9-20)25(2,3)27-14-16-29-17-15-27/h5-13H,1,14-18H2,2-4H3/b26-24-.
What are the key properties of (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate?
(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate has a molecular weight of 454.59 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate is sourced from PubChem (CID 58785603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).