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

C24H28N2O4S — CID 20789654

IUPAC(4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate
SMILESC=Cc1ccc(COC(=O)CO/N=C(\CN2CCOCC2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-19-4-6-20(7-5-19)17-29-24(27)18-30-25-23(16-26-12-14-28-15-13-26)21-8-10-22(31-2)11-9-21/h3-11H,1,12-18H2,2H3/b25-23+
InChIKeySNMFHWQTBQSDNZ-WJTDDFOZSA-N
MW440.57 g/mol
LogP3.85
Rot. Bonds10

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

(4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate (PubChem CID 20789654) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate
PubChem CID20789654
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate
SMILESC=Cc1ccc(COC(=O)CO/N=C(\CN2CCOCC2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-19-4-6-20(7-5-19)17-29-24(27)18-30-25-23(16-26-12-14-28-15-13-26)21-8-10-22(31-2)11-9-21/h3-11H,1,12-18H2,2H3/b25-23+
InChIKeySNMFHWQTBQSDNZ-WJTDDFOZSA-N
XLogP3.85
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.85
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'}

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Related Compounds

(4-ethenylphenyl)methyl 2-[(Z)-[(4-methylsulfanylphenyl)-morpholin-4-ylmethylidene]amino]oxyacetate;3-phenyl-1H-benzimidazole-2-thione
CID 172972681
(4-ethenylphenyl) 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate
CID 58785603
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate
CID 172980887
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
bis[(4-ethenylphenyl)methyl] propanedioate;(4-ethenylphenyl)methanol;3-[(4-ethenylphenyl)methoxy]-3-oxopropanoic acid;oxolane;propanedioic acid
CID 160765372
2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide
CID 90033726
benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457
2-(4-methylsulfanylphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 70755072
ethyl 4-[4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
CID 24724267
1-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496775
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate?
The IUPAC name of (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate (CID 20789654) is (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate.
What is the SMILES notation for (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate?
The canonical SMILES for (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate is C=Cc1ccc(COC(=O)CO/N=C(\CN2CCOCC2)c2ccc(SC)cc2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate?
The InChIKey is SNMFHWQTBQSDNZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-3-19-4-6-20(7-5-19)17-29-24(27)18-30-25-23(16-26-12-14-28-15-13-26)21-8-10-22(31-2)11-9-21/h3-11H,1,12-18H2,2H3/b25-23+.
What are the key properties of (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate?
(4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate has a molecular weight of 440.57 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 2-[(Z)-[1-(4-methylsulfanylphenyl)-2-morpholin-4-ylethylidene]amino]oxyacetate is sourced from PubChem (CID 20789654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).