3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde

C13H15NO2S — CID 106886550

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde
SMILESCC(C)(C)c1csc(Cc2ccoc2C=O)n1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11-8-17-12(14-11)6-9-4-5-16-10(9)7-15/h4-5,7-8H,6H2,1-3H3
InChIKeyZJZHHOVOBPEQRG-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.44
Rot. Bonds3

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde (PubChem CID 106886550) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde
PubChem CID106886550
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde
SMILESCC(C)(C)c1csc(Cc2ccoc2C=O)n1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11-8-17-12(14-11)6-9-4-5-16-10(9)7-15/h4-5,7-8H,6H2,1-3H3
InChIKeyZJZHHOVOBPEQRG-UHFFFAOYSA-N
XLogP3.44
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.44
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 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde (CID 106886550) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde is CC(C)(C)c1csc(Cc2ccoc2C=O)n1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde?
The InChIKey is ZJZHHOVOBPEQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)11-8-17-12(14-11)6-9-4-5-16-10(9)7-15/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde has a molecular weight of 249.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 106886550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).