methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate

C19H18F3NO2S — CID 3585805

IUPACmethyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Nc1ccc(C)cc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO2S/c1-13-8-10-15(11-9-13)23-17(16(18(24)25-2)19(20,21)22)26-12-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3
InChIKeyBHFHGEDMDAJEIN-UHFFFAOYSA-N
MW381.42 g/mol
LogP5.29
Rot. Bonds6

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

methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 3585805) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID3585805
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Namemethyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(Nc1ccc(C)cc1)SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO2S/c1-13-8-10-15(11-9-13)23-17(16(18(24)25-2)19(20,21)22)26-12-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3
InChIKeyBHFHGEDMDAJEIN-UHFFFAOYSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.29
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
ethyl (Z)-2-methyl-3-[4-(trifluoromethyl)anilino]but-2-enoate
CID 44603968
methyl (Z)-3-anilino-3-benzylsulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 134920767
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate (CID 3585805) is methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C(Nc1ccc(C)cc1)SCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is BHFHGEDMDAJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-13-8-10-15(11-9-13)23-17(16(18(24)25-2)19(20,21)22)26-12-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3.
What are the key properties of methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate?
methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 381.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 3585805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).