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

C12H10N2O3S — CID 81252723

IUPAC(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCSc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1
InChIInChI=1S/C12H10N2O3S/c1-18-9-4-2-8(3-5-9)12-14-13-10(17-12)6-7-11(15)16/h2-7H,1H3,(H,15,16)/b7-6+
InChIKeyNSXQMUVZCUENRE-VOTSOKGWSA-N
MW262.29 g/mol
LogP2.56
Rot. Bonds4

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

(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252723) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252723
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCSc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1
InChIInChI=1S/C12H10N2O3S/c1-18-9-4-2-8(3-5-9)12-14-13-10(17-12)6-7-11(15)16/h2-7H,1H3,(H,15,16)/b7-6+
InChIKeyNSXQMUVZCUENRE-VOTSOKGWSA-N
XLogP2.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.56
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

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-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81284351
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 116629097
(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-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 107964084

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252723) is (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is CSc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is NSXQMUVZCUENRE-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-18-9-4-2-8(3-5-9)12-14-13-10(17-12)6-7-11(15)16/h2-7H,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 262.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).