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

C12H11NO2S — CID 69224625

IUPAC2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCSc1ccc(C=C2N=C(C)OC2=O)cc1
InChIInChI=1S/C12H11NO2S/c1-8-13-11(12(14)15-8)7-9-3-5-10(16-2)6-4-9/h3-7H,1-2H3
InChIKeySGMROOZCOQIBDE-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.72
Rot. Bonds2

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

2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 69224625) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID69224625
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCSc1ccc(C=C2N=C(C)OC2=O)cc1
InChIInChI=1S/C12H11NO2S/c1-8-13-11(12(14)15-8)7-9-3-5-10(16-2)6-4-9/h3-7H,1-2H3
InChIKeySGMROOZCOQIBDE-UHFFFAOYSA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.72
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-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 2306688
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 19663963
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6368377
(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 142723384
(4Z)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376221
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 5060859
(4E)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 18532776
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2365519

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one (CID 69224625) is 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one is CSc1ccc(C=C2N=C(C)OC2=O)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is SGMROOZCOQIBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-13-11(12(14)15-8)7-9-3-5-10(16-2)6-4-9/h3-7H,1-2H3.
What are the key properties of 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 233.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 69224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).