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

C9H11NO2S — CID 115021094

IUPAC2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC1(c2ncc(C=O)s2)CCOC1
InChIInChI=1S/C9H11NO2S/c1-9(2-3-12-6-9)8-10-4-7(5-11)13-8/h4-5H,2-3,6H2,1H3
InChIKeyBBPAKEHMVDMUEG-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.63
Rot. Bonds2

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

2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 115021094) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID115021094
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC1(c2ncc(C=O)s2)CCOC1
InChIInChI=1S/C9H11NO2S/c1-9(2-3-12-6-9)8-10-4-7(5-11)13-8/h4-5H,2-3,6H2,1H3
InChIKeyBBPAKEHMVDMUEG-UHFFFAOYSA-N
XLogP1.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methyloxolan-3-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-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde (CID 115021094) is 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde is CC1(c2ncc(C=O)s2)CCOC1.
What is the InChIKey of 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is BBPAKEHMVDMUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-9(2-3-12-6-9)8-10-4-7(5-11)13-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde?
2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 197.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxolan-3-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 115021094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).