ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate

C8H12N2O2S2 — CID 66872086

IUPACethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1ncc(N)s1
InChIInChI=1S/C8H12N2O2S2/c1-2-12-7(11)3-4-13-8-10-5-6(9)14-8/h5H,2-4,9H2,1H3
InChIKeyUYKRUJFZMLNBSO-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.77
Rot. Bonds5

About ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate

ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate (PubChem CID 66872086) 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)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate
PubChem CID66872086
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Nameethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1ncc(N)s1
InChIInChI=1S/C8H12N2O2S2/c1-2-12-7(11)3-4-13-8-10-5-6(9)14-8/h5H,2-4,9H2,1H3
InChIKeyUYKRUJFZMLNBSO-UHFFFAOYSA-N
XLogP1.77
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1,3-thiazol-5-ylamino)acetate
CID 22134920
Ethyl 2-[(5-amino-2-thiazolyl)thio]acetate
CID 66871749
2-[(5-Amino-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 66871960
5-Aminothiazole 2-mercaptoacetic acid ethyl ester
CID 86611194
5-Aminothiazole 2-mercaptopropionic acid ethyl ester
CID 86611214
Ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylacetate
CID 87185794
Ethyl 3-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
CID 87185967
Ethyl 2-(5-amino-1,3-thiazol-2-yl)-2-sulfanylpropanoate
CID 87185968
Ethyl 3-(1,3-thiazol-5-ylsulfanyl)propanoate
CID 90966646
2-Sulfanylacetic acid;1,3-thiazol-5-amine
CID 157461995
2-Sulfanylpropanoic acid;1,3-thiazol-5-amine
CID 157751506
Ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate
CID 173026878

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate (CID 66872086) is ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate is CCOC(=O)CCSc1ncc(N)s1.
What is the InChIKey of ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate?
The InChIKey is UYKRUJFZMLNBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-2-12-7(11)3-4-13-8-10-5-6(9)14-8/h5H,2-4,9H2,1H3.
What are the key properties of ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate?
ethyl 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]propanoate has a molecular weight of 232.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 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)sulfanyl]propanoate is sourced from PubChem (CID 66872086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).