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

C9H7NO2S — CID 705406

IUPAC3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1cccs1
InChIInChI=1S/C9H7NO2S/c1-6-8(9(11)12-10-6)5-7-3-2-4-13-7/h2-5H,1H3
InChIKeyCYAUGHRTEGIPJE-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.06
Rot. Bonds1

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

3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one (PubChem CID 705406) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
PubChem CID705406
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1cccs1
InChIInChI=1S/C9H7NO2S/c1-6-8(9(11)12-10-6)5-7-3-2-4-13-7/h2-5H,1H3
InChIKeyCYAUGHRTEGIPJE-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': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one (CID 705406) is 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one is CC1=NOC(=O)C1=Cc1cccs1.
What is the InChIKey of 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
The InChIKey is CYAUGHRTEGIPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-6-8(9(11)12-10-6)5-7-3-2-4-13-7/h2-5H,1H3.
What are the key properties of 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one?
3-methyl-4-(thiophen-2-ylmethylidene)-1,2-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 3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 705406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).