(4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one

C18H14F3NO2S — CID 166967093

IUPAC(4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(C(F)(F)CF)cc2)=N/C1=C/CCc1ccsc1
InChIInChI=1S/C18H14F3NO2S/c19-11-18(20,21)14-6-4-13(5-7-14)16-22-15(17(23)24-16)3-1-2-12-8-9-25-10-12/h3-10H,1-2,11H2/b15-3+
InChIKeyJHVDMKMGDNZTEI-CRKCGEKBSA-N
MW365.38 g/mol
LogP4.63
Rot. Bonds6

About (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one

(4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one (PubChem CID 166967093) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one
PubChem CID166967093
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name(4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(C(F)(F)CF)cc2)=N/C1=C/CCc1ccsc1
InChIInChI=1S/C18H14F3NO2S/c19-11-18(20,21)14-6-4-13(5-7-14)16-22-15(17(23)24-16)3-1-2-12-8-9-25-10-12/h3-10H,1-2,11H2/b15-3+
InChIKeyJHVDMKMGDNZTEI-CRKCGEKBSA-N
XLogP4.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one (CID 166967093) is (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one is O=C1OC(c2ccc(C(F)(F)CF)cc2)=N/C1=C/CCc1ccsc1.
What is the InChIKey of (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one?
The InChIKey is JHVDMKMGDNZTEI-CRKCGEKBSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c19-11-18(20,21)14-6-4-13(5-7-14)16-22-15(17(23)24-16)3-1-2-12-8-9-25-10-12/h3-10H,1-2,11H2/b15-3+.
What are the key properties of (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one?
(4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one has a molecular weight of 365.38 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3-thiophen-3-ylpropylidene)-2-[4-(1,1,2-trifluoroethyl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 166967093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).