ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate

C9H14N2O2S — CID 62759834

IUPACethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
SMILESCCOC(=O)CCNCc1cncs1
InChIInChI=1S/C9H14N2O2S/c1-2-13-9(12)3-4-10-5-8-6-11-7-14-8/h6-7,10H,2-5H2,1H3
InChIKeyNEFBGXDOECSTAY-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.19
Rot. Bonds6

About ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate

ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate (PubChem CID 62759834) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
PubChem CID62759834
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nameethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
SMILESCCOC(=O)CCNCc1cncs1
InChIInChI=1S/C9H14N2O2S/c1-2-13-9(12)3-4-10-5-8-6-11-7-14-8/h6-7,10H,2-5H2,1H3
InChIKeyNEFBGXDOECSTAY-UHFFFAOYSA-N
XLogP1.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
The IUPAC name of ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate (CID 62759834) is ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate is CCOC(=O)CCNCc1cncs1.
What is the InChIKey of ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
The InChIKey is NEFBGXDOECSTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-13-9(12)3-4-10-5-8-6-11-7-14-8/h6-7,10H,2-5H2,1H3.
What are the key properties of ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate has a molecular weight of 214.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate is sourced from PubChem (CID 62759834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).