ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

C18H24F3NO2S — CID 5378272

IUPACethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\Nc1ccc(CC)cc1)SC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H24F3NO2S/c1-6-12-8-10-13(11-9-12)22-15(25-17(3,4)5)14(18(19,20)21)16(23)24-7-2/h8-11,22H,6-7H2,1-5H3/b15-14-
InChIKeySLIVAQICKUFXLT-PFONDFGASA-N
MW375.46 g/mol
LogP5.53
Rot. Bonds6

About ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 5378272) has the molecular formula C18H24F3NO2S and a molecular weight of 375.46 g/mol. Its IUPAC name is ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID5378272
Molecular FormulaC18H24F3NO2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Nameethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\Nc1ccc(CC)cc1)SC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H24F3NO2S/c1-6-12-8-10-13(11-9-12)22-15(25-17(3,4)5)14(18(19,20)21)16(23)24-7-2/h8-11,22H,6-7H2,1-5H3/b15-14-
InChIKeySLIVAQICKUFXLT-PFONDFGASA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.53
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

5J-040
CID 2806377
Ethyl 4-(methylsulfanyl)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1486797
Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1488613
(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate
CID 54585624
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
Diethyl 2-[(3,4-difluoroanilino)-(methoxymethylsulfanyl)methylidene]propanedioate
CID 11740173
ethyl (E)-4,4,4-trifluoro-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 58922492
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
ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
CID 11300263

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (CID 5378272) is ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)/C(=C(\Nc1ccc(CC)cc1)SC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SLIVAQICKUFXLT-PFONDFGASA-N. The full InChI is InChI=1S/C18H24F3NO2S/c1-6-12-8-10-13(11-9-12)22-15(25-17(3,4)5)14(18(19,20)21)16(23)24-7-2/h8-11,22H,6-7H2,1-5H3/b15-14-.
What are the key properties of ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 375.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 5378272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).