(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid

C17H11FN2O4S — CID 9033446

IUPAC(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(O)c1)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H11FN2O4S/c18-12-6-4-11(5-7-12)15-19-20-17(24-15)25-14(16(22)23)9-10-2-1-3-13(21)8-10/h1-9,21H,(H,22,23)/b14-9+
InChIKeyCJHYDRGDJJORKU-NTEUORMPSA-N
MW358.35 g/mol
LogP3.80
Rot. Bonds5

About (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid

(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid (PubChem CID 9033446) has the molecular formula C17H11FN2O4S and a molecular weight of 358.35 g/mol. Its IUPAC name is (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
PubChem CID9033446
Molecular FormulaC17H11FN2O4S
Molecular Weight358.35 g/mol
Exact Mass358.04
IUPAC Name(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(O)c1)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H11FN2O4S/c18-12-6-4-11(5-7-12)15-19-20-17(24-15)25-14(16(22)23)9-10-2-1-3-13(21)8-10/h1-9,21H,(H,22,23)/b14-9+
InChIKeyCJHYDRGDJJORKU-NTEUORMPSA-N
XLogP3.80
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid with MolForge

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Related Compounds

(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 124651744
(E)-3-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 9033406
(E)-3-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 6387124
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 9033452
(E)-3-(4-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033393
2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
CID 54702540
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
CID 9033426
(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033380
(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
CID 8705938
(Z)-3-[3-(carboxymethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706604
(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 8706090
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid (CID 9033446) is (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid is O=C(O)/C(=C\c1cccc(O)c1)Sc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is CJHYDRGDJJORKU-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11FN2O4S/c18-12-6-4-11(5-7-12)15-19-20-17(24-15)25-14(16(22)23)9-10-2-1-3-13(21)8-10/h1-9,21H,(H,22,23)/b14-9+.
What are the key properties of (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 358.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 9033446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).