1,2-benzoxazol-3-yl(thiophen-2-yl)methanone

C12H7NO2S — CID 12706407

IUPAC1,2-benzoxazol-3-yl(thiophen-2-yl)methanone
SMILESO=C(c1cccs1)c1noc2ccccc12
InChIInChI=1S/C12H7NO2S/c14-12(10-6-3-7-16-10)11-8-4-1-2-5-9(8)15-13-11/h1-7H
InChIKeyTVSKPVIBAORXJT-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.12
Rot. Bonds2

About 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone

1,2-benzoxazol-3-yl(thiophen-2-yl)methanone (PubChem CID 12706407) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone.

Molecular Properties

Compound Name1,2-benzoxazol-3-yl(thiophen-2-yl)methanone
PubChem CID12706407
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name1,2-benzoxazol-3-yl(thiophen-2-yl)methanone
SMILESO=C(c1cccs1)c1noc2ccccc12
InChIInChI=1S/C12H7NO2S/c14-12(10-6-3-7-16-10)11-8-4-1-2-5-9(8)15-13-11/h1-7H
InChIKeyTVSKPVIBAORXJT-UHFFFAOYSA-N
XLogP3.12
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone?
The IUPAC name of 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone (CID 12706407) is 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone.
What is the SMILES notation for 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone?
The canonical SMILES for 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone is O=C(c1cccs1)c1noc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone?
The InChIKey is TVSKPVIBAORXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c14-12(10-6-3-7-16-10)11-8-4-1-2-5-9(8)15-13-11/h1-7H.
What are the key properties of 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone?
1,2-benzoxazol-3-yl(thiophen-2-yl)methanone has a molecular weight of 229.26 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-yl(thiophen-2-yl)methanone is sourced from PubChem (CID 12706407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).