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

C8H5N3O3S — CID 81252538

IUPAC(E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cscn2)o1
InChIInChI=1S/C8H5N3O3S/c12-7(13)2-1-6-10-11-8(14-6)5-3-15-4-9-5/h1-4H,(H,12,13)/b2-1+
InChIKeyQKVHGCIEXHFKBC-OWOJBTEDSA-N
MW223.21 g/mol
LogP1.29
Rot. Bonds3

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

(E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252538) has the molecular formula C8H5N3O3S and a molecular weight of 223.21 g/mol. Its IUPAC name is (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252538
Molecular FormulaC8H5N3O3S
Molecular Weight223.21 g/mol
Exact Mass223.01
IUPAC Name(E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2cscn2)o1
InChIInChI=1S/C8H5N3O3S/c12-7(13)2-1-6-10-11-8(14-6)5-3-15-4-9-5/h1-4H,(H,12,13)/b2-1+
InChIKeyQKVHGCIEXHFKBC-OWOJBTEDSA-N
XLogP1.29
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 51.29
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-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252538) is (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2cscn2)o1.
What is the InChIKey of (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is QKVHGCIEXHFKBC-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H5N3O3S/c12-7(13)2-1-6-10-11-8(14-6)5-3-15-4-9-5/h1-4H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 223.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).