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

C13H15NO2S — CID 17464901

IUPAC(4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)s1
InChIInChI=1S/C13H15NO2S/c1-8-5-6-9(17-8)7-10-11(15)16-12(14-10)13(2,3)4/h5-7H,1-4H3/b10-7-
InChIKeyFVGMNEPWNKTCQK-YFHOEESVSA-N
MW249.33 g/mol
LogP3.40
Rot. Bonds1

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

(4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 17464901) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID17464901
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)s1
InChIInChI=1S/C13H15NO2S/c1-8-5-6-9(17-8)7-10-11(15)16-12(14-10)13(2,3)4/h5-7H,1-4H3/b10-7-
InChIKeyFVGMNEPWNKTCQK-YFHOEESVSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.40
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-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 17464901) is (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is Cc1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)s1.
What is the InChIKey of (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FVGMNEPWNKTCQK-YFHOEESVSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8-5-6-9(17-8)7-10-11(15)16-12(14-10)13(2,3)4/h5-7H,1-4H3/b10-7-.
What are the key properties of (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 249.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-tert-butyl-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 17464901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).