propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate

C22H23NO5S — CID 172983820

IUPACpropan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
SMILESCC(=O)O/N=C(\CCC(=O)OC(C)C)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H23NO5S/c1-15(2)27-21(25)14-13-20(23-28-16(3)24)22(26)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3/b23-20+
InChIKeyKJLFEXRKRNLWNX-BSYVCWPDSA-N
MW413.50 g/mol
LogP4.67
Rot. Bonds9

About propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate

propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate (PubChem CID 172983820) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
PubChem CID172983820
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namepropan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
SMILESCC(=O)O/N=C(\CCC(=O)OC(C)C)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H23NO5S/c1-15(2)27-21(25)14-13-20(23-28-16(3)24)22(26)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3/b23-20+
InChIKeyKJLFEXRKRNLWNX-BSYVCWPDSA-N
XLogP4.67
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 59207486
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate
CID 172988851
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
CID 143968424
[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
CID 118902042
[(E)-[1-[4-[4-(2-hydroxy-2-phenylethoxy)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 58283554
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
CID 172847601

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate?
The IUPAC name of propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate (CID 172983820) is propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate.
What is the SMILES notation for propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate?
The canonical SMILES for propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate is CC(=O)O/N=C(\CCC(=O)OC(C)C)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate?
The InChIKey is KJLFEXRKRNLWNX-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15(2)27-21(25)14-13-20(23-28-16(3)24)22(26)17-9-11-19(12-10-17)29-18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3/b23-20+.
What are the key properties of propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate?
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate has a molecular weight of 413.50 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate is sourced from PubChem (CID 172983820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).