3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one

C11H7NO2S — CID 114911013

IUPAC3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2cc3ccccc3s2)=NO1
InChIInChI=1S/C11H7NO2S/c13-11-6-8(12-14-11)10-5-7-3-1-2-4-9(7)15-10/h1-5H,6H2
InChIKeyAMBSVAOYEAYSBG-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.55
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one

3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one (PubChem CID 114911013) has the molecular formula C11H7NO2S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one
PubChem CID114911013
Molecular FormulaC11H7NO2S
Molecular Weight217.25 g/mol
Exact Mass217.02
IUPAC Name3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2cc3ccccc3s2)=NO1
InChIInChI=1S/C11H7NO2S/c13-11-6-8(12-14-11)10-5-7-3-1-2-4-9(7)15-10/h1-5H,6H2
InChIKeyAMBSVAOYEAYSBG-UHFFFAOYSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61406799
6-(1-benzothiophen-2-yl)-1H-pyrimidin-2-one
CID 154352943
3-(1-benzothiophen-2-yl)-1,4,2-oxathiazine
CID 69114948
6-(1-benzothiophen-2-yl)-1H-pyridin-2-one
CID 53217900
5-(1-benzothiophen-2-yl)-3-(chloromethyl)-1,2-oxazole
CID 114911405
5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione
CID 12614719
2-(1-benzothiophen-2-yl)pyrrolo[3,2-b]pyrrole-5,6-dione
CID 141406311
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
5-(1-benzothiophen-2-yl)-2,3-dihydrofuran
CID 135169502
2-(1-benzothiophen-2-yl)-6-fluorobenzaldehyde
CID 172649843

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one (CID 114911013) is 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one is O=C1CC(c2cc3ccccc3s2)=NO1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one?
The InChIKey is AMBSVAOYEAYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2S/c13-11-6-8(12-14-11)10-5-7-3-1-2-4-9(7)15-10/h1-5H,6H2.
What are the key properties of 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one?
3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one has a molecular weight of 217.25 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 114911013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).