(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

C17H12FNO3S — CID 8651891

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C17H12FNO3S/c18-13-6-3-12(4-7-13)5-8-17(20)21-11-14-10-15(22-19-14)16-2-1-9-23-16/h1-10H,11H2/b8-5+
InChIKeyRDPORRZALQGJCA-VMPITWQZSA-N
MW329.35 g/mol
LogP4.30
Rot. Bonds5

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

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 8651891) has the molecular formula C17H12FNO3S and a molecular weight of 329.35 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID8651891
Molecular FormulaC17H12FNO3S
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)OCc1cc(-c2cccs2)on1
InChIInChI=1S/C17H12FNO3S/c18-13-6-3-12(4-7-13)5-8-17(20)21-11-14-10-15(22-19-14)16-2-1-9-23-16/h1-10H,11H2/b8-5+
InChIKeyRDPORRZALQGJCA-VMPITWQZSA-N
XLogP4.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8945706
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 8648962
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-fluorobenzoate
CID 16870177
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl (Z)-3-phenylprop-2-enoate
CID 16869469
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
CID 71962025
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(2,4-difluorobenzoyl)amino]acetate
CID 35428552
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880645
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8653895
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
CID 8650258
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 8651891) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(F)cc1)OCc1cc(-c2cccs2)on1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is RDPORRZALQGJCA-VMPITWQZSA-N. The full InChI is InChI=1S/C17H12FNO3S/c18-13-6-3-12(4-7-13)5-8-17(20)21-11-14-10-15(22-19-14)16-2-1-9-23-16/h1-10H,11H2/b8-5+.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 329.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8651891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).