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

C18H15NO3S — CID 3585244

IUPAC2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(C2=NC(=Cc3ccc(SC)cc3)C(=O)O2)c1
InChIInChI=1S/C18H15NO3S/c1-21-14-5-3-4-13(11-14)17-19-16(18(20)22-17)10-12-6-8-15(23-2)9-7-12/h3-11H,1-2H3
InChIKeyKFYNFSZSLPMZFH-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.76
Rot. Bonds4

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

2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3585244) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3585244
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(C2=NC(=Cc3ccc(SC)cc3)C(=O)O2)c1
InChIInChI=1S/C18H15NO3S/c1-21-14-5-3-4-13(11-14)17-19-16(18(20)22-17)10-12-6-8-15(23-2)9-7-12/h3-11H,1-2H3
InChIKeyKFYNFSZSLPMZFH-UHFFFAOYSA-N
XLogP3.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 18532776
(4Z)-4-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2288862
4-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875250

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one (CID 3585244) is 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one is COc1cccc(C2=NC(=Cc3ccc(SC)cc3)C(=O)O2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KFYNFSZSLPMZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-21-14-5-3-4-13(11-14)17-19-16(18(20)22-17)10-12-6-8-15(23-2)9-7-12/h3-11H,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one?
2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 325.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3585244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).