(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C17H12F2N2O4S — CID 8636716

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C17H12F2N2O4S/c18-17(19)24-13-4-1-11(2-5-13)3-6-15(22)23-9-14-20-16(21-25-14)12-7-8-26-10-12/h1-8,10,17H,9H2/b6-3+
InChIKeyGZRUUTOMTQAHLZ-ZZXKWVIFSA-N
MW378.36 g/mol
LogP4.16
Rot. Bonds7

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 8636716) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID8636716
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OCc1nc(-c2ccsc2)no1
InChIInChI=1S/C17H12F2N2O4S/c18-17(19)24-13-4-1-11(2-5-13)3-6-15(22)23-9-14-20-16(21-25-14)12-7-8-26-10-12/h1-8,10,17H,9H2/b6-3+
InChIKeyGZRUUTOMTQAHLZ-ZZXKWVIFSA-N
XLogP4.16
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384943
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8848881
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738802
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517681
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 32758594
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8857153
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996537
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 54908982
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996471
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 8636716) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(OC(F)F)cc1)OCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is GZRUUTOMTQAHLZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c18-17(19)24-13-4-1-11(2-5-13)3-6-15(22)23-9-14-20-16(21-25-14)12-7-8-26-10-12/h1-8,10,17H,9H2/b6-3+.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 378.36 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 8636716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).