ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate

C8H12N2O2S2 — CID 87185967

IUPACethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
SMILESCCOC(=O)C(S)Cc1ncc(N)s1
InChIInChI=1S/C8H12N2O2S2/c1-2-12-8(11)5(13)3-7-10-4-6(9)14-7/h4-5,13H,2-3,9H2,1H3
InChIKeyNMLRJFOPVWEKPF-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.13
Rot. Bonds4

About ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate

ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate (PubChem CID 87185967) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
PubChem CID87185967
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Nameethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
SMILESCCOC(=O)C(S)Cc1ncc(N)s1
InChIInChI=1S/C8H12N2O2S2/c1-2-12-8(11)5(13)3-7-10-4-6(9)14-7/h4-5,13H,2-3,9H2,1H3
InChIKeyNMLRJFOPVWEKPF-UHFFFAOYSA-N
XLogP1.13
TPSA65.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate 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-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
The IUPAC name of ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate (CID 87185967) is ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
The canonical SMILES for ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate is CCOC(=O)C(S)Cc1ncc(N)s1.
What is the InChIKey of ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
The InChIKey is NMLRJFOPVWEKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-2-12-8(11)5(13)3-7-10-4-6(9)14-7/h4-5,13H,2-3,9H2,1H3.
What are the key properties of ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate has a molecular weight of 232.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate is sourced from PubChem (CID 87185967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).