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

C8H12N2O2S2 — CID 87185968

IUPACethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
SMILESCCOC(=O)C(C)(S)c1ncc(N)s1
InChIInChI=1S/C8H12N2O2S2/c1-3-12-7(11)8(2,13)6-10-4-5(9)14-6/h4,13H,3,9H2,1-2H3
InChIKeyGPBDYAPKZLNIGJ-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.43
Rot. Bonds3

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

ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate (PubChem CID 87185968) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
PubChem CID87185968
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Nameethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
SMILESCCOC(=O)C(C)(S)c1ncc(N)s1
InChIInChI=1S/C8H12N2O2S2/c1-3-12-7(11)8(2,13)6-10-4-5(9)14-6/h4,13H,3,9H2,1-2H3
InChIKeyGPBDYAPKZLNIGJ-UHFFFAOYSA-N
XLogP1.43
TPSA65.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
The IUPAC name of ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate (CID 87185968) is ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
The canonical SMILES for ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate is CCOC(=O)C(C)(S)c1ncc(N)s1.
What is the InChIKey of ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
The InChIKey is GPBDYAPKZLNIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-3-12-7(11)8(2,13)6-10-4-5(9)14-6/h4,13H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate?
ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate has a molecular weight of 232.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate is sourced from PubChem (CID 87185968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).