(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one

C19H15NO2S — CID 6368377

IUPAC(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
SMILESCSc1ccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1
InChIInChI=1S/C19H15NO2S/c1-23-16-10-7-15(8-11-16)13-17-19(21)22-18(20-17)12-9-14-5-3-2-4-6-14/h2-13H,1H3/b12-9+,17-13+
InChIKeyRPWMOLZPPDPKHZ-AAMUTCKCSA-N
MW321.40 g/mol
LogP4.42
Rot. Bonds4

About (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one

(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one (PubChem CID 6368377) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
PubChem CID6368377
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
SMILESCSc1ccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1
InChIInChI=1S/C19H15NO2S/c1-23-16-10-7-15(8-11-16)13-17-19(21)22-18(20-17)12-9-14-5-3-2-4-6-14/h2-13H,1H3/b12-9+,17-13+
InChIKeyRPWMOLZPPDPKHZ-AAMUTCKCSA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
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)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6072081
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 743940
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6367904
N-[4-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 6272529
4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 5431461
4-[(2-methoxyphenyl)methylidene]-2-(2-phenylethenyl)-1,3-oxazol-5-one
CID 4044485
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one (CID 6368377) is (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one is CSc1ccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
The InChIKey is RPWMOLZPPDPKHZ-AAMUTCKCSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-23-16-10-7-15(8-11-16)13-17-19(21)22-18(20-17)12-9-14-5-3-2-4-6-14/h2-13H,1H3/b12-9+,17-13+.
What are the key properties of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one?
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one has a molecular weight of 321.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 6368377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).