(E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide

C18H15FN2O5S — CID 137169940

IUPAC(E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
SMILESN#C/C(=C\c1cc(O)c(O)c(CF)c1)C(=S)NCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H15FN2O5S/c19-6-11-1-9(3-13(22)16(11)25)2-12(7-20)18(27)21-8-10-4-14(23)17(26)15(24)5-10/h1-5,22-26H,6,8H2,(H,21,27)/b12-2+
InChIKeyCBKIDYOSJSSEHU-SWGQDTFXSA-N
MW390.39 g/mol
LogP2.71
Rot. Bonds5

About (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide

(E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide (PubChem CID 137169940) has the molecular formula C18H15FN2O5S and a molecular weight of 390.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
PubChem CID137169940
Molecular FormulaC18H15FN2O5S
Molecular Weight390.39 g/mol
Exact Mass390.07
IUPAC Name(E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
SMILESN#C/C(=C\c1cc(O)c(O)c(CF)c1)C(=S)NCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H15FN2O5S/c19-6-11-1-9(3-13(22)16(11)25)2-12(7-20)18(27)21-8-10-4-14(23)17(26)15(24)5-10/h1-5,22-26H,6,8H2,(H,21,27)/b12-2+
InChIKeyCBKIDYOSJSSEHU-SWGQDTFXSA-N
XLogP2.71
TPSA136.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide (CID 137169940) is (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide is N#C/C(=C\c1cc(O)c(O)c(CF)c1)C(=S)NCc1cc(O)c(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide?
The InChIKey is CBKIDYOSJSSEHU-SWGQDTFXSA-N. The full InChI is InChI=1S/C18H15FN2O5S/c19-6-11-1-9(3-13(22)16(11)25)2-12(7-20)18(27)21-8-10-4-14(23)17(26)15(24)5-10/h1-5,22-26H,6,8H2,(H,21,27)/b12-2+.
What are the key properties of (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide?
(E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide has a molecular weight of 390.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(fluoromethyl)-4,5-dihydroxyphenyl]-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide is sourced from PubChem (CID 137169940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).