2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde

C7H9NO2S — CID 57441006

IUPAC2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(O)c1ncc(C=O)s1
InChIInChI=1S/C7H9NO2S/c1-7(2,10)6-8-3-5(4-9)11-6/h3-4,10H,1-2H3
InChIKeyKWATVINHODNTEP-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.18
Rot. Bonds2

About 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde

2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 57441006) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID57441006
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(O)c1ncc(C=O)s1
InChIInChI=1S/C7H9NO2S/c1-7(2,10)6-8-3-5(4-9)11-6/h3-4,10H,1-2H3
InChIKeyKWATVINHODNTEP-UHFFFAOYSA-N
XLogP1.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde (CID 57441006) is 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde is CC(C)(O)c1ncc(C=O)s1.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is KWATVINHODNTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-7(2,10)6-8-3-5(4-9)11-6/h3-4,10H,1-2H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde?
2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 171.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 57441006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).