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

C26H22F3NO2S — CID 139037792

IUPACethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
SMILESCCOC(=O)C(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H22F3NO2S/c1-3-32-25(31)22(24(26(27,28)29)30-20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)33-21-16-14-18(2)15-17-21/h4-17H,3H2,1-2H3/b23-22+,30-24-
InChIKeyZNHKLKBXQJDYRM-DQYUVWCTSA-N
MW469.53 g/mol
LogP7.40
Rot. Bonds7

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

ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate (PubChem CID 139037792) has the molecular formula C26H22F3NO2S and a molecular weight of 469.53 g/mol. Its IUPAC name is ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
PubChem CID139037792
Molecular FormulaC26H22F3NO2S
Molecular Weight469.53 g/mol
Exact Mass469.13
IUPAC Nameethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
SMILESCCOC(=O)C(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H22F3NO2S/c1-3-32-25(31)22(24(26(27,28)29)30-20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)33-21-16-14-18(2)15-17-21/h4-17H,3H2,1-2H3/b23-22+,30-24-
InChIKeyZNHKLKBXQJDYRM-DQYUVWCTSA-N
XLogP7.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 57.40
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 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176197
ethyl (2E)-2-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-4,4,4-trifluoro-3-phenyliminobutanoate
CID 46932956
(E)-1,1,1-trifluoro-3-(methoxymethyl)-4-(4-methylphenyl)sulfanyl-N,4-diphenylbut-3-en-2-imine
CID 102042711
methyl (Z)-8,8,8-trifluoro-5-(4-methylphenyl)sulfanyl-7-phenyliminooct-5-enoate
CID 102042718
Methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
CID 135416569
methyl (5Z)-2-[(4-fluorophenyl)amino]-5-[4-(methylsulfanyl)benzylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135512072
Ethyl 4-methyl-2-phenyl-6-phenylimino-1,3-thiazine-5-carboxylate
CID 132941566
Ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135432568
ethyl (5E)-5-[4-(methylsulfanyl)benzylidene]-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate
CID 135447654
Ethyl 2-anilino-5-[4-(methylthio)benzylidene]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135498580

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate?
The IUPAC name of ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate (CID 139037792) is ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate.
What is the SMILES notation for ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate?
The canonical SMILES for ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate is CCOC(=O)C(/C(=N/c1ccccc1)C(F)(F)F)=C(/Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate?
The InChIKey is ZNHKLKBXQJDYRM-DQYUVWCTSA-N. The full InChI is InChI=1S/C26H22F3NO2S/c1-3-32-25(31)22(24(26(27,28)29)30-20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)33-21-16-14-18(2)15-17-21/h4-17H,3H2,1-2H3/b23-22+,30-24-.
What are the key properties of ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate?
ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate has a molecular weight of 469.53 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate is sourced from PubChem (CID 139037792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).