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

C15H8BrFN2O3S2 — CID 4600458

IUPAC3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cc(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)
InChIKeyTVDVABQERZMNKT-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.92
Rot. Bonds5

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

3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid (PubChem CID 4600458) has the molecular formula C15H8BrFN2O3S2 and a molecular weight of 427.28 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
PubChem CID4600458
Molecular FormulaC15H8BrFN2O3S2
Molecular Weight427.28 g/mol
Exact Mass425.91
IUPAC Name3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cc(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)
InChIKeyTVDVABQERZMNKT-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The IUPAC name of 3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid (CID 4600458) is 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 3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The canonical SMILES for 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(=Cc1cc(Br)cs1)Sc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
The InChIKey is TVDVABQERZMNKT-UHFFFAOYSA-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).
What are the key properties of 3-(4-bromothiophen-2-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid?
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 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 4600458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).