5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde

C12H7NO2S — CID 18357685

IUPAC5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2noc3ccccc23)s1
InChIInChI=1S/C12H7NO2S/c14-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)15-13-12/h1-7H
InChIKeyKQYHCOHRGAODKS-UHFFFAOYSA-N
MW229.26 g/mol
LogP3.37
Rot. Bonds2

About 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde

5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde (PubChem CID 18357685) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde
PubChem CID18357685
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2noc3ccccc23)s1
InChIInChI=1S/C12H7NO2S/c14-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)15-13-12/h1-7H
InChIKeyKQYHCOHRGAODKS-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde (CID 18357685) is 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2noc3ccccc23)s1.
What is the InChIKey of 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde?
The InChIKey is KQYHCOHRGAODKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c14-7-8-5-6-11(16-8)12-9-3-1-2-4-10(9)15-13-12/h1-7H.
What are the key properties of 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde?
5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde has a molecular weight of 229.26 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-benzoxazol-3-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 18357685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).