ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate

C10H16N2O2S — CID 53397219

IUPACethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cnc(C)s1
InChIInChI=1S/C10H16N2O2S/c1-3-14-10(13)4-5-11-6-9-7-12-8(2)15-9/h7,11H,3-6H2,1-2H3
InChIKeySKZQFLHXKZRZRT-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.49
Rot. Bonds6

About ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate

ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate (PubChem CID 53397219) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
PubChem CID53397219
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Nameethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cnc(C)s1
InChIInChI=1S/C10H16N2O2S/c1-3-14-10(13)4-5-11-6-9-7-12-8(2)15-9/h7,11H,3-6H2,1-2H3
InChIKeySKZQFLHXKZRZRT-UHFFFAOYSA-N
XLogP1.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate 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 ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate (CID 53397219) is ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate is CCOC(=O)CCNCc1cnc(C)s1.
What is the InChIKey of ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
The InChIKey is SKZQFLHXKZRZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-14-10(13)4-5-11-6-9-7-12-8(2)15-9/h7,11H,3-6H2,1-2H3.
What are the key properties of ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate?
ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate has a molecular weight of 228.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate is sourced from PubChem (CID 53397219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).