(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one

C16H10F3NO2S — CID 2465989

IUPAC(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3ccc(C(F)(F)F)cc3)OC2=O)s1
InChIInChI=1S/C16H10F3NO2S/c1-9-2-7-12(23-9)8-13-15(21)22-14(20-13)10-3-5-11(6-4-10)16(17,18)19/h2-8H,1H3/b13-8+
InChIKeyAFFKZZSDBLWCBK-MDWZMJQESA-N
MW337.32 g/mol
LogP4.42
Rot. Bonds2

About (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one

(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one (PubChem CID 2465989) has the molecular formula C16H10F3NO2S and a molecular weight of 337.32 g/mol. Its IUPAC name is (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
PubChem CID2465989
Molecular FormulaC16H10F3NO2S
Molecular Weight337.32 g/mol
Exact Mass337.04
IUPAC Name(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2/N=C(c3ccc(C(F)(F)F)cc3)OC2=O)s1
InChIInChI=1S/C16H10F3NO2S/c1-9-2-7-12(23-9)8-13-15(21)22-14(20-13)10-3-5-11(6-4-10)16(17,18)19/h2-8H,1H3/b13-8+
InChIKeyAFFKZZSDBLWCBK-MDWZMJQESA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.42
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-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one (CID 2465989) is (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one is Cc1ccc(/C=C2/N=C(c3ccc(C(F)(F)F)cc3)OC2=O)s1.
What is the InChIKey of (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The InChIKey is AFFKZZSDBLWCBK-MDWZMJQESA-N. The full InChI is InChI=1S/C16H10F3NO2S/c1-9-2-7-12(23-9)8-13-15(21)22-14(20-13)10-3-5-11(6-4-10)16(17,18)19/h2-8H,1H3/b13-8+.
What are the key properties of (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one has a molecular weight of 337.32 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 2465989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).