[(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate

C26H24ClNO2S2 — CID 58122023

IUPAC[(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate
SMILESCC(=O)O/N=C(\CC/C=C/CSc1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H24ClNO2S2/c1-20(29)30-28-26(10-6-3-7-19-31-23-17-13-22(27)14-18-23)21-11-15-25(16-12-21)32-24-8-4-2-5-9-24/h2-5,7-9,11-18H,6,10,19H2,1H3/b7-3+,28-26+
InChIKeyUZEKKGFPZSOUCQ-RCSZLKAGSA-N
MW482.07 g/mol
LogP7.89
Rot. Bonds10

About [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate

[(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate (PubChem CID 58122023) has the molecular formula C26H24ClNO2S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate
PubChem CID58122023
Molecular FormulaC26H24ClNO2S2
Molecular Weight482.07 g/mol
Exact Mass481.09
IUPAC Name[(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate
SMILESCC(=O)O/N=C(\CC/C=C/CSc1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H24ClNO2S2/c1-20(29)30-28-26(10-6-3-7-19-31-23-17-13-22(27)14-18-23)21-11-15-25(16-12-21)32-24-8-4-2-5-9-24/h2-5,7-9,11-18H,6,10,19H2,1H3/b7-3+,28-26+
InChIKeyUZEKKGFPZSOUCQ-RCSZLKAGSA-N
XLogP7.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
CID 129159667
[(Z)-[2-oxo-1-phenyl-2-(4-phenylsulfanylphenyl)ethylidene]amino] acetate
CID 90823114
[(E)-[(5Z)-5-acetyloxyimino-5-phenylpentan-2-ylidene]amino] acetate
CID 87328863
4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
CID 118281972
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylsulfanylbenzoyl)carbazol-3-yl]-1-hydroxybutan-2-ylidene]amino] acetate
CID 172987288
[1-(4-methylsulfanylphenyl)butylideneamino] acetate
CID 87133391
[[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
CID 123326283
[(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
CID 88591584
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate
CID 172988851
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
CID 76782050

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate?
The IUPAC name of [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate (CID 58122023) is [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate.
What is the SMILES notation for [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate?
The canonical SMILES for [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate is CC(=O)O/N=C(\CC/C=C/CSc1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate?
The InChIKey is UZEKKGFPZSOUCQ-RCSZLKAGSA-N. The full InChI is InChI=1S/C26H24ClNO2S2/c1-20(29)30-28-26(10-6-3-7-19-31-23-17-13-22(27)14-18-23)21-11-15-25(16-12-21)32-24-8-4-2-5-9-24/h2-5,7-9,11-18H,6,10,19H2,1H3/b7-3+,28-26+.
What are the key properties of [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate?
[(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate has a molecular weight of 482.07 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate is sourced from PubChem (CID 58122023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).