ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate

C25H19ClF3NO2S — CID 46932956

IUPACethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate
SMILESCCOC(=O)C(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H19ClF3NO2S/c1-2-32-24(31)21(23(25(27,28)29)30-19-11-7-4-8-12-19)22(17-9-5-3-6-10-17)33-20-15-13-18(26)14-16-20/h3-16H,2H2,1H3/b22-21+,30-23-
InChIKeyRTMWIZFMCRUSFT-HXGSDDGASA-N
MW489.95 g/mol
LogP7.74
Rot. Bonds7

About ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate

ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate (PubChem CID 46932956) has the molecular formula C25H19ClF3NO2S and a molecular weight of 489.95 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate
PubChem CID46932956
Molecular FormulaC25H19ClF3NO2S
Molecular Weight489.95 g/mol
Exact Mass489.08
IUPAC Nameethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate
SMILESCCOC(=O)C(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H19ClF3NO2S/c1-2-32-24(31)21(23(25(27,28)29)30-19-11-7-4-8-12-19)22(17-9-5-3-6-10-17)33-20-15-13-18(26)14-16-20/h3-16H,2H2,1H3/b22-21+,30-23-
InChIKeyRTMWIZFMCRUSFT-HXGSDDGASA-N
XLogP7.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.95
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
CID 139037792

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate?
The IUPAC name of ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate (CID 46932956) is ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate?
The canonical SMILES for ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate is CCOC(=O)C(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate?
The InChIKey is RTMWIZFMCRUSFT-HXGSDDGASA-N. The full InChI is InChI=1S/C25H19ClF3NO2S/c1-2-32-24(31)21(23(25(27,28)29)30-19-11-7-4-8-12-19)22(17-9-5-3-6-10-17)33-20-15-13-18(26)14-16-20/h3-16H,2H2,1H3/b22-21+,30-23-.
What are the key properties of ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate?
ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate has a molecular weight of 489.95 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate is sourced from PubChem (CID 46932956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).