ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate

C17H17F3N2O4S — CID 2741422

IUPACethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)CS/C(Nc1ccccc1C(F)(F)F)=C(/C#N)C(=O)OCC
InChIInChI=1S/C17H17F3N2O4S/c1-3-25-14(23)10-27-15(11(9-21)16(24)26-4-2)22-13-8-6-5-7-12(13)17(18,19)20/h5-8,22H,3-4,10H2,1-2H3/b15-11-
InChIKeyJKXBZCRFARDOEK-PTNGSMBKSA-N
MW402.39 g/mol
LogP3.71
Rot. Bonds8

About ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate

ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 2741422) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID2741422
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Nameethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)CS/C(Nc1ccccc1C(F)(F)F)=C(/C#N)C(=O)OCC
InChIInChI=1S/C17H17F3N2O4S/c1-3-25-14(23)10-27-15(11(9-21)16(24)26-4-2)22-13-8-6-5-7-12(13)17(18,19)20/h5-8,22H,3-4,10H2,1-2H3/b15-11-
InChIKeyJKXBZCRFARDOEK-PTNGSMBKSA-N
XLogP3.71
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate (CID 2741422) is ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate is CCOC(=O)CS/C(Nc1ccccc1C(F)(F)F)=C(/C#N)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is JKXBZCRFARDOEK-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-3-25-14(23)10-27-15(11(9-21)16(24)26-4-2)22-13-8-6-5-7-12(13)17(18,19)20/h5-8,22H,3-4,10H2,1-2H3/b15-11-.
What are the key properties of ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate?
ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 402.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 2741422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).