2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde

C13H13NO2S — CID 178133884

IUPAC2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)Oc1ccccc1-c1ncc(C=O)s1
InChIInChI=1S/C13H13NO2S/c1-9(2)16-12-6-4-3-5-11(12)13-14-7-10(8-15)17-13/h3-9H,1-2H3
InChIKeyFTAFUUDEUGRKEY-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.41
Rot. Bonds4

About 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde

2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 178133884) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde
PubChem CID178133884
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)Oc1ccccc1-c1ncc(C=O)s1
InChIInChI=1S/C13H13NO2S/c1-9(2)16-12-6-4-3-5-11(12)13-14-7-10(8-15)17-13/h3-9H,1-2H3
InChIKeyFTAFUUDEUGRKEY-UHFFFAOYSA-N
XLogP3.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.41
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 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde (CID 178133884) is 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde is CC(C)Oc1ccccc1-c1ncc(C=O)s1.
What is the InChIKey of 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is FTAFUUDEUGRKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(2)16-12-6-4-3-5-11(12)13-14-7-10(8-15)17-13/h3-9H,1-2H3.
What are the key properties of 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde?
2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 247.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 178133884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).