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

C8H12N2O2S — CID 62760899

IUPACmethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
SMILESCOC(=O)CCNCc1cncs1
InChIInChI=1S/C8H12N2O2S/c1-12-8(11)2-3-9-4-7-5-10-6-13-7/h5-6,9H,2-4H2,1H3
InChIKeySTENAYVSNYWJQJ-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.80
Rot. Bonds5

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

methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate (PubChem CID 62760899) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
PubChem CID62760899
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namemethyl 3-(1,3-thiazol-5-ylmethylamino)propanoate
SMILESCOC(=O)CCNCc1cncs1
InChIInChI=1S/C8H12N2O2S/c1-12-8(11)2-3-9-4-7-5-10-6-13-7/h5-6,9H,2-4H2,1H3
InChIKeySTENAYVSNYWJQJ-UHFFFAOYSA-N
XLogP0.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.80
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 methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
The IUPAC name of methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate (CID 62760899) is methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate.
What is the SMILES notation for methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
The canonical SMILES for methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate is COC(=O)CCNCc1cncs1.
What is the InChIKey of methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
The InChIKey is STENAYVSNYWJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-12-8(11)2-3-9-4-7-5-10-6-13-7/h5-6,9H,2-4H2,1H3.
What are the key properties of methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate?
methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate has a molecular weight of 200.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-thiazol-5-ylmethylamino)propanoate is sourced from PubChem (CID 62760899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).