3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde

C16H19NO2S — CID 61036939

IUPAC3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCc1csc(C(C)C)n1
InChIInChI=1S/C16H19NO2S/c1-10(2)16-17-14(9-20-16)8-19-15-11(3)5-13(7-18)6-12(15)4/h5-7,9-10H,8H2,1-4H3
InChIKeyAYRKINGZMLZURD-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.27
Rot. Bonds5

About 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde

3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde (PubChem CID 61036939) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde
PubChem CID61036939
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCc1csc(C(C)C)n1
InChIInChI=1S/C16H19NO2S/c1-10(2)16-17-14(9-20-16)8-19-15-11(3)5-13(7-18)6-12(15)4/h5-7,9-10H,8H2,1-4H3
InChIKeyAYRKINGZMLZURD-UHFFFAOYSA-N
XLogP4.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.27
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 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde (CID 61036939) is 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde is Cc1cc(C=O)cc(C)c1OCc1csc(C(C)C)n1.
What is the InChIKey of 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
The InChIKey is AYRKINGZMLZURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-10(2)16-17-14(9-20-16)8-19-15-11(3)5-13(7-18)6-12(15)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde?
3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde has a molecular weight of 289.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 61036939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).