(E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide

C27H25FN4O5S2 — CID 127039624

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2nc(SCCCNC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O5S2/c1-39(36,37)22-11-5-19(6-12-22)26-30-27(31-32(26)21-9-7-20(28)8-10-21)38-16-2-15-29-25(35)14-4-18-3-13-23(33)24(34)17-18/h3-14,17,33-34H,2,15-16H2,1H3,(H,29,35)/b14-4+
InChIKeyLGMBPZFYOGZCPR-LNKIKWGQSA-N
MW568.65 g/mol
LogP4.20
Rot. Bonds10

About (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide (PubChem CID 127039624) has the molecular formula C27H25FN4O5S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide
PubChem CID127039624
Molecular FormulaC27H25FN4O5S2
Molecular Weight568.65 g/mol
Exact Mass568.13
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2nc(SCCCNC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O5S2/c1-39(36,37)22-11-5-19(6-12-22)26-30-27(31-32(26)21-9-7-20(28)8-10-21)38-16-2-15-29-25(35)14-4-18-3-13-23(33)24(34)17-18/h3-14,17,33-34H,2,15-16H2,1H3,(H,29,35)/b14-4+
InChIKeyLGMBPZFYOGZCPR-LNKIKWGQSA-N
XLogP4.20
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide (CID 127039624) is (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide is CS(=O)(=O)c1ccc(-c2nc(SCCCNC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide?
The InChIKey is LGMBPZFYOGZCPR-LNKIKWGQSA-N. The full InChI is InChI=1S/C27H25FN4O5S2/c1-39(36,37)22-11-5-19(6-12-22)26-30-27(31-32(26)21-9-7-20(28)8-10-21)38-16-2-15-29-25(35)14-4-18-3-13-23(33)24(34)17-18/h3-14,17,33-34H,2,15-16H2,1H3,(H,29,35)/b14-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide has a molecular weight of 568.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[3-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]prop-2-enamide is sourced from PubChem (CID 127039624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).