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

C15H8BrFN2O3S2 — CID 2482969

IUPAC(E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Br)cs1)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C15H8BrFN2O3S2/c16-9-5-11(23-7-9)6-12(14(20)21)24-15-19-18-13(22-15)8-1-3-10(17)4-2-8/h1-7H,(H,20,21)/b12-6+
InChIKeyTVDVABQERZMNKT-WUXMJOGZSA-N
MW427.28 g/mol
LogP4.92
Rot. Bonds5

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

(E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid (PubChem CID 2482969) has the molecular formula C15H8BrFN2O3S2 and a molecular weight of 427.28 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
PubChem CID2482969
Molecular FormulaC15H8BrFN2O3S2
Molecular Weight427.28 g/mol
Exact Mass425.91
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Br)cs1)Sc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C15H8BrFN2O3S2/c16-9-5-11(23-7-9)6-12(14(20)21)24-15-19-18-13(22-15)8-1-3-10(17)4-2-8/h1-7H,(H,20,21)/b12-6+
InChIKeyTVDVABQERZMNKT-WUXMJOGZSA-N
XLogP4.92
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid (CID 2482969) is (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid is O=C(O)/C(=C\c1cc(Br)cs1)Sc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The InChIKey is TVDVABQERZMNKT-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H8BrFN2O3S2/c16-9-5-11(23-7-9)6-12(14(20)21)24-15-19-18-13(22-15)8-1-3-10(17)4-2-8/h1-7H,(H,20,21)/b12-6+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
(E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid has a molecular weight of 427.28 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 2482969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).