(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate

C10H13NO3S — CID 134318866

IUPAC(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ncc(C=O)s1
InChIInChI=1S/C10H13NO3S/c1-10(2,3)9(13)14-6-8-11-4-7(5-12)15-8/h4-5H,6H2,1-3H3
InChIKeyMXOWSKXSOIIQRW-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.04
Rot. Bonds3

About (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate

(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate (PubChem CID 134318866) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate
PubChem CID134318866
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ncc(C=O)s1
InChIInChI=1S/C10H13NO3S/c1-10(2,3)9(13)14-6-8-11-4-7(5-12)15-8/h4-5H,6H2,1-3H3
InChIKeyMXOWSKXSOIIQRW-UHFFFAOYSA-N
XLogP2.04
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate 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 (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate (CID 134318866) is (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ncc(C=O)s1.
What is the InChIKey of (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is MXOWSKXSOIIQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-10(2,3)9(13)14-6-8-11-4-7(5-12)15-8/h4-5H,6H2,1-3H3.
What are the key properties of (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate?
(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 227.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).