[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate

C17H12ClNO3S — CID 71962025

IUPAC[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
SMILESO=C(C=Cc1cccs1)OCc1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C17H12ClNO3S/c18-13-5-3-12(4-6-13)16-10-14(19-22-16)11-21-17(20)8-7-15-2-1-9-23-15/h1-10H,11H2
InChIKeyGVZJXLJZMLEIPE-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.81
Rot. Bonds5

About [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate

[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate (PubChem CID 71962025) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
PubChem CID71962025
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
SMILESO=C(C=Cc1cccs1)OCc1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C17H12ClNO3S/c18-13-5-3-12(4-6-13)16-10-14(19-22-16)11-21-17(20)8-7-15-2-1-9-23-15/h1-10H,11H2
InChIKeyGVZJXLJZMLEIPE-UHFFFAOYSA-N
XLogP4.81
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.81
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-(4-methylphenyl)-1,2-oxazol-3-yl]methyl (Z)-3-phenylprop-2-enoate
CID 16869469
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8653895
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 921834
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8651891
(5-phenyl-1,2-oxazol-3-yl)methyl (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 9491108
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 16869565
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
CID 16869606
(5-phenyl-1,3-oxazol-2-yl)methyl 3-thiophen-2-ylprop-2-enoate
CID 71953934
(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-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 2-(4-fluorophenyl)acetate
CID 16869611

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate (CID 71962025) is [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate is O=C(C=Cc1cccs1)OCc1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate?
The InChIKey is GVZJXLJZMLEIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-13-5-3-12(4-6-13)16-10-14(19-22-16)11-21-17(20)8-7-15-2-1-9-23-15/h1-10H,11H2.
What are the key properties of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate?
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate has a molecular weight of 345.81 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 71962025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).