(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C17H12BrNO3S — CID 7712560

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)s1)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C17H12BrNO3S/c18-15-8-6-13(23-15)7-9-17(20)21-11-16-19-10-14(22-16)12-4-2-1-3-5-12/h1-10H,11H2/b9-7+
InChIKeyIQUNFYKOTFMUCO-VQHVLOKHSA-N
MW390.26 g/mol
LogP4.92
Rot. Bonds5

About (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712560) has the molecular formula C17H12BrNO3S and a molecular weight of 390.26 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712560
Molecular FormulaC17H12BrNO3S
Molecular Weight390.26 g/mol
Exact Mass388.97
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)s1)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C17H12BrNO3S/c18-15-8-6-13(23-15)7-9-17(20)21-11-16-19-10-14(22-16)12-4-2-1-3-5-12/h1-10H,11H2/b9-7+
InChIKeyIQUNFYKOTFMUCO-VQHVLOKHSA-N
XLogP4.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.92
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-phenyl-1,3-oxazol-2-yl)methyl 3-thiophen-2-ylprop-2-enoate
CID 71953934
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971823
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663862
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971522
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 41496961
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
CID 8568341
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 30928179
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519072
(5-phenyl-1,3-oxazol-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16500406
(5-phenyl-1,3-oxazol-2-yl)methyl 2-methylfuran-3-carboxylate
CID 8968981
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712560) is (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)s1)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is IQUNFYKOTFMUCO-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H12BrNO3S/c18-15-8-6-13(23-15)7-9-17(20)21-11-16-19-10-14(22-16)12-4-2-1-3-5-12/h1-10H,11H2/b9-7+.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 390.26 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).