2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one

C9H7NO2S — CID 832356

IUPAC2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2ccsc2)C(=O)O1
InChIInChI=1S/C9H7NO2S/c1-6-10-8(9(11)12-6)4-7-2-3-13-5-7/h2-5H,1H3
InChIKeyAKRFVTFRRIGKNO-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.06
Rot. Bonds1

About 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one

2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 832356) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID832356
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCC1=NC(=Cc2ccsc2)C(=O)O1
InChIInChI=1S/C9H7NO2S/c1-6-10-8(9(11)12-6)4-7-2-3-13-5-7/h2-5H,1H3
InChIKeyAKRFVTFRRIGKNO-UHFFFAOYSA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
(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
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 139087233
(4E)-2-[4-(2-methylpropyl)phenyl]-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 155172333
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 142723384
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate
CID 68846908

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one (CID 832356) is 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one is CC1=NC(=Cc2ccsc2)C(=O)O1.
What is the InChIKey of 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is AKRFVTFRRIGKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-6-10-8(9(11)12-6)4-7-2-3-13-5-7/h2-5H,1H3.
What are the key properties of 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one?
2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 193.23 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 832356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).