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

C9H5BrN2O3S — CID 107964084

IUPAC(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2csc(Br)c2)o1
InChIInChI=1S/C9H5BrN2O3S/c10-6-3-5(4-16-6)9-12-11-7(15-9)1-2-8(13)14/h1-4H,(H,13,14)/b2-1+
InChIKeyZJMAMUUKZGBODK-OWOJBTEDSA-N
MW301.12 g/mol
LogP2.66
Rot. Bonds3

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

(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 107964084) has the molecular formula C9H5BrN2O3S and a molecular weight of 301.12 g/mol. Its IUPAC name is (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID107964084
Molecular FormulaC9H5BrN2O3S
Molecular Weight301.12 g/mol
Exact Mass299.92
IUPAC Name(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2csc(Br)c2)o1
InChIInChI=1S/C9H5BrN2O3S/c10-6-3-5(4-16-6)9-12-11-7(15-9)1-2-8(13)14/h1-4H,(H,13,14)/b2-1+
InChIKeyZJMAMUUKZGBODK-OWOJBTEDSA-N
XLogP2.66
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 52.66
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-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 107964085
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
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-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252538
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 107964084) is (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2csc(Br)c2)o1.
What is the InChIKey of (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is ZJMAMUUKZGBODK-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H5BrN2O3S/c10-6-3-5(4-16-6)9-12-11-7(15-9)1-2-8(13)14/h1-4H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 301.12 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107964084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).