ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate

C26H27NO3S — CID 118021365

IUPACethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate
SMILESCCO/N=C(\CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C26H27NO3S/c1-3-29-25(28)24(27-30-4-2)20-31-26(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,3-4,20H2,1-2H3/b27-24+
InChIKeyRLNCOVJLMRTNCL-SOYKGTTHSA-N
MW433.57 g/mol
LogP5.67
Rot. Bonds10

About ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate

ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate (PubChem CID 118021365) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate
PubChem CID118021365
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Nameethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate
SMILESCCO/N=C(\CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C26H27NO3S/c1-3-29-25(28)24(27-30-4-2)20-31-26(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,3-4,20H2,1-2H3/b27-24+
InChIKeyRLNCOVJLMRTNCL-SOYKGTTHSA-N
XLogP5.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxyimino-3-tritylsulfanylpropanoate
CID 118021802
(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid
CID 118021485
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021446
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
2-ethoxyimino-3-phenylpropanoic acid
CID 74377633
ethyl 2-phenyliminobutanoate
CID 158237119
phenyl 2-ethoxyiminopropanoate
CID 175344932
N-acetyl-2-tritylsulfanylacetamide
CID 12837901
ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
CID 126752608
O-ethyl tritylsulfanylmethanethioate
CID 14898269
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038
(3-ethoxy-2-methoxyimino-3-oxopropyl)-triphenylphosphanium
CID 53396364

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate?
The IUPAC name of ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate (CID 118021365) is ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate.
What is the SMILES notation for ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate?
The canonical SMILES for ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate is CCO/N=C(\CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate?
The InChIKey is RLNCOVJLMRTNCL-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-3-29-25(28)24(27-30-4-2)20-31-26(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,3-4,20H2,1-2H3/b27-24+.
What are the key properties of ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate?
ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate has a molecular weight of 433.57 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate is sourced from PubChem (CID 118021365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).