(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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Related Compounds

(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6213875
(4Z)-2-(5-methylthiophen-2-yl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687166
(4Z)-2-[4-(trifluoromethyl)phenyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 17400120
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 18524134
(4Z)-2-(4-tert-butylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 2302510
(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 5293750
(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6257969
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5407066
4-[(5-methoxythiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2732460

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).