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

C18H11F3N2O4S — CID 2396037

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1OC(F)F)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H11F3N2O4S/c19-12-7-5-10(6-8-12)15-22-23-18(27-15)28-14(16(24)25)9-11-3-1-2-4-13(11)26-17(20)21/h1-9,17H,(H,24,25)/b14-9+
InChIKeyFLHLQFYUOHRPMW-NTEUORMPSA-N
MW408.36 g/mol
LogP4.69
Rot. Bonds7

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

(E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid (PubChem CID 2396037) has the molecular formula C18H11F3N2O4S and a molecular weight of 408.36 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
PubChem CID2396037
Molecular FormulaC18H11F3N2O4S
Molecular Weight408.36 g/mol
Exact Mass408.04
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1OC(F)F)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H11F3N2O4S/c19-12-7-5-10(6-8-12)15-22-23-18(27-15)28-14(16(24)25)9-11-3-1-2-4-13(11)26-17(20)21/h1-9,17H,(H,24,25)/b14-9+
InChIKeyFLHLQFYUOHRPMW-NTEUORMPSA-N
XLogP4.69
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (2,6-dimethylphenyl) ester
CID 1114731
2-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 811665
4-Fluorobenzoic acid 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44460136
2-(4-Fluorophenyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 834024
2-{[5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone
CID 807935
2-[(2-Fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2579385
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 5943574
3-{[5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
CID 861532
2-[(3-Methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 53495042
2-[(2-Methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 16387161
2-(2-Fluoro-phenyl)-5-(3-methoxy-benzylsulfanyl)-[1,3,4]oxadiazole
CID 649758
2-(4-Fluoro-phenyl)-5-(3-methoxy-benzylsulfanyl)-[1,3,4]oxadiazole
CID 653057

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid (CID 2396037) is (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccccc1OC(F)F)Sc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The InChIKey is FLHLQFYUOHRPMW-NTEUORMPSA-N. The full InChI is InChI=1S/C18H11F3N2O4S/c19-12-7-5-10(6-8-12)15-22-23-18(27-15)28-14(16(24)25)9-11-3-1-2-4-13(11)26-17(20)21/h1-9,17H,(H,24,25)/b14-9+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
(E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid has a molecular weight of 408.36 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 2396037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).