methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

C20H20F3NO2S — CID 134920770

IUPACmethyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCc1ccc(N/C(SCc2ccccc2)=C(\C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO2S/c1-3-14-9-11-16(12-10-14)24-18(17(19(25)26-2)20(21,22)23)27-13-15-7-5-4-6-8-15/h4-12,24H,3,13H2,1-2H3/b18-17-
InChIKeySGJOCKMBVBVWGH-ZCXUNETKSA-N
MW395.45 g/mol
LogP5.54
Rot. Bonds7

About methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 134920770) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID134920770
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Namemethyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCc1ccc(N/C(SCc2ccccc2)=C(\C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO2S/c1-3-14-9-11-16(12-10-14)24-18(17(19(25)26-2)20(21,22)23)27-13-15-7-5-4-6-8-15/h4-12,24H,3,13H2,1-2H3/b18-17-
InChIKeySGJOCKMBVBVWGH-ZCXUNETKSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 2741422
Ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 3701516
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Ethyl 3-(4-ethylphenyl)-4-methyl-2-(2,2,2-trifluoro-1-methoxycarbonylethylidene)-2,3-dihydrothiazole-5-carboxylate
CID 634451
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
methyl (Z)-3-anilino-3-benzylsulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 134920767
methyl (E)-3-(4-methylanilino)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylbut-2-enoate
CID 176422731
Methyl 3-[[3-(trifluoromethyl)phenyl]carbamoylsulfanyl]propanoate
CID 335913
5-Thiazolecarboxylic acid, 2,3-dihydro-2-oxo-3-phenyl-4-[(phenylmethyl)thio]-, methyl ester
CID 372573
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid methyl ester
CID 5377894
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid ethyl ester
CID 5378272
5-[Anilino-[(2,3-difluorophenyl)methylsulfanyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 23614359

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (CID 134920770) is methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is CCc1ccc(N/C(SCc2ccccc2)=C(\C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SGJOCKMBVBVWGH-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c1-3-14-9-11-16(12-10-14)24-18(17(19(25)26-2)20(21,22)23)27-13-15-7-5-4-6-8-15/h4-12,24H,3,13H2,1-2H3/b18-17-.
What are the key properties of methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 395.45 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 134920770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).