(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate

C16H11ClN2O3S — CID 24674847

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C16H11ClN2O3S/c17-13-3-1-2-11(8-13)4-5-15(20)21-9-14-18-16(22-19-14)12-6-7-23-10-12/h1-8,10H,9H2/b5-4+
InChIKeyWPJLTQLDFCIHSL-SNAWJCMRSA-N
MW346.80 g/mol
LogP4.21
Rot. Bonds5

About (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 24674847) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID24674847
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C16H11ClN2O3S/c17-13-3-1-2-11(8-13)4-5-15(20)21-9-14-18-16(22-19-14)12-6-7-23-10-12/h1-8,10H,9H2/b5-4+
InChIKeyWPJLTQLDFCIHSL-SNAWJCMRSA-N
XLogP4.21
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55551565
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 43048760
N-[(3-chlorophenyl)methyl]-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 112829057
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 38859277
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8514984
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603586
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
2-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl acetate
CID 151970918
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384943
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 30706243
2-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61334504

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate (CID 24674847) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Cl)c1)OCc1noc(-c2ccsc2)n1.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is WPJLTQLDFCIHSL-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-13-3-1-2-11(8-13)4-5-15(20)21-9-14-18-16(22-19-14)12-6-7-23-10-12/h1-8,10H,9H2/b5-4+.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 346.80 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 24674847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).