(E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide

C19H15F3N2O4S — CID 137093187

IUPAC(E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESCc1c(O)cc(CNC(=S)/C(C#N)=C/c2cc(O)c(O)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C19H15F3N2O4S/c1-9-14(25)5-11(6-15(9)26)8-24-18(29)12(7-23)2-10-3-13(19(20,21)22)17(28)16(27)4-10/h2-6,25-28H,8H2,1H3,(H,24,29)/b12-2+
InChIKeyRLXWPANOKIIUPC-SWGQDTFXSA-N
MW424.40 g/mol
LogP3.86
Rot. Bonds4

About (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide

(E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide (PubChem CID 137093187) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide
PubChem CID137093187
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name(E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide
SMILESCc1c(O)cc(CNC(=S)/C(C#N)=C/c2cc(O)c(O)c(C(F)(F)F)c2)cc1O
InChIInChI=1S/C19H15F3N2O4S/c1-9-14(25)5-11(6-15(9)26)8-24-18(29)12(7-23)2-10-3-13(19(20,21)22)17(28)16(27)4-10/h2-6,25-28H,8H2,1H3,(H,24,29)/b12-2+
InChIKeyRLXWPANOKIIUPC-SWGQDTFXSA-N
XLogP3.86
TPSA116.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide (CID 137093187) is (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide is Cc1c(O)cc(CNC(=S)/C(C#N)=C/c2cc(O)c(O)c(C(F)(F)F)c2)cc1O.
What is the InChIKey of (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide?
The InChIKey is RLXWPANOKIIUPC-SWGQDTFXSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-9-14(25)5-11(6-15(9)26)8-24-18(29)12(7-23)2-10-3-13(19(20,21)22)17(28)16(27)4-10/h2-6,25-28H,8H2,1H3,(H,24,29)/b12-2+.
What are the key properties of (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide?
(E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide has a molecular weight of 424.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(3,5-dihydroxy-4-methylphenyl)methyl]-3-[3,4-dihydroxy-5-(trifluoromethyl)phenyl]prop-2-enethioamide is sourced from PubChem (CID 137093187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).