ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate

C23H27NO3S — CID 56956910

IUPACethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate
SMILESCCOC(=O)C(CCCCSC(C)=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO3S/c1-3-27-23(26)21(16-10-11-17-28-18(2)25)24-22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21H,3,10-11,16-17H2,1-2H3
InChIKeyZBFZIWJXMSLYRX-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.91
Rot. Bonds10

About ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate

ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate (PubChem CID 56956910) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate
PubChem CID56956910
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Nameethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate
SMILESCCOC(=O)C(CCCCSC(C)=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO3S/c1-3-27-23(26)21(16-10-11-17-28-18(2)25)24-22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21H,3,10-11,16-17H2,1-2H3
InChIKeyZBFZIWJXMSLYRX-UHFFFAOYSA-N
XLogP4.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
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CID 174437990
1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
CID 123854557
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate
CID 102133930
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
CID 10837529
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396072
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate?
The IUPAC name of ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate (CID 56956910) is ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate.
What is the SMILES notation for ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate?
The canonical SMILES for ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate is CCOC(=O)C(CCCCSC(C)=O)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate?
The InChIKey is ZBFZIWJXMSLYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-3-27-23(26)21(16-10-11-17-28-18(2)25)24-22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21H,3,10-11,16-17H2,1-2H3.
What are the key properties of ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate?
ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate has a molecular weight of 397.54 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate is sourced from PubChem (CID 56956910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).