(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide

C17H12F2N2O3S — CID 2317655

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)cc1O)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H12F2N2O3S/c18-17(19)25-14-5-2-12(3-6-14)21-16(24)11(9-20)7-10-1-4-13(22)8-15(10)23/h1-8,17,22-23H,(H,21,24)/b11-7+
InChIKeyJGTXCTQMRILPAD-YRNVUSSQSA-N
MW362.36 g/mol
LogP3.96
Rot. Bonds5

About (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 2317655) has the molecular formula C17H12F2N2O3S and a molecular weight of 362.36 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide
PubChem CID2317655
Molecular FormulaC17H12F2N2O3S
Molecular Weight362.36 g/mol
Exact Mass362.05
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)cc1O)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H12F2N2O3S/c18-17(19)25-14-5-2-12(3-6-14)21-16(24)11(9-20)7-10-1-4-13(22)8-15(10)23/h1-8,17,22-23H,(H,21,24)/b11-7+
InChIKeyJGTXCTQMRILPAD-YRNVUSSQSA-N
XLogP3.96
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide (CID 2317655) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)cc1O)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is JGTXCTQMRILPAD-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H12F2N2O3S/c18-17(19)25-14-5-2-12(3-6-14)21-16(24)11(9-20)7-10-1-4-13(22)8-15(10)23/h1-8,17,22-23H,(H,21,24)/b11-7+.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 362.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 2317655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).