(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

C17H15NO2S — CID 6213875

IUPAC(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)s1
InChIInChI=1S/C17H15NO2S/c1-10-4-6-13(8-11(10)2)16-18-15(17(19)20-16)9-14-7-5-12(3)21-14/h4-9H,1-3H3/b15-9-
InChIKeyUTMKHSWILGYAFD-DHDCSXOGSA-N
MW297.38 g/mol
LogP4.02
Rot. Bonds2

About (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6213875) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6213875
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)s1
InChIInChI=1S/C17H15NO2S/c1-10-4-6-13(8-11(10)2)16-18-15(17(19)20-16)9-14-7-5-12(3)21-14/h4-9H,1-3H3/b15-9-
InChIKeyUTMKHSWILGYAFD-DHDCSXOGSA-N
XLogP4.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.02
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 (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 6213875) is (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is Cc1ccc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)s1.
What is the InChIKey of (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is UTMKHSWILGYAFD-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-10-4-6-13(8-11(10)2)16-18-15(17(19)20-16)9-14-7-5-12(3)21-14/h4-9H,1-3H3/b15-9-.
What are the key properties of (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 297.38 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6213875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).