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

C9H4Br2N2O3S — CID 107964085

IUPAC(E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cc(Br)sc2Br)o1
InChIInChI=1S/C9H4Br2N2O3S/c10-5-3-4(8(11)17-5)9-13-12-6(16-9)1-2-7(14)15/h1-3H,(H,14,15)/b2-1+
InChIKeyOYYJSKYSCIOOHZ-OWOJBTEDSA-N
MW380.02 g/mol
LogP3.42
Rot. Bonds3

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

(E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 107964085) has the molecular formula C9H4Br2N2O3S and a molecular weight of 380.02 g/mol. Its IUPAC name is (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID107964085
Molecular FormulaC9H4Br2N2O3S
Molecular Weight380.02 g/mol
Exact Mass377.83
IUPAC Name(E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cc(Br)sc2Br)o1
InChIInChI=1S/C9H4Br2N2O3S/c10-5-3-4(8(11)17-5)9-13-12-6(16-9)1-2-7(14)15/h1-3H,(H,14,15)/b2-1+
InChIKeyOYYJSKYSCIOOHZ-OWOJBTEDSA-N
XLogP3.42
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.02
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 107964084
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120
(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257148
(E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252538
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
(E)-3-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252626
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
(E)-3-[5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81258164
(E)-3-(5-quinoxalin-5-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 104615564
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 107964085) is (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2cc(Br)sc2Br)o1.
What is the InChIKey of (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is OYYJSKYSCIOOHZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H4Br2N2O3S/c10-5-3-4(8(11)17-5)9-13-12-6(16-9)1-2-7(14)15/h1-3H,(H,14,15)/b2-1+.
What are the key properties of (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 380.02 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107964085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).