ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate

C9H13NO2S2 — CID 173026878

IUPACethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)CSc1cncs1
InChIInChI=1S/C9H13NO2S2/c1-3-12-9(11)7(2)5-13-8-4-10-6-14-8/h4,6-7H,3,5H2,1-2H3
InChIKeyOAUQWDFXXRWLPA-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.43
Rot. Bonds5

About ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate

ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate (PubChem CID 173026878) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate
PubChem CID173026878
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Nameethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)CSc1cncs1
InChIInChI=1S/C9H13NO2S2/c1-3-12-9(11)7(2)5-13-8-4-10-6-14-8/h4,6-7H,3,5H2,1-2H3
InChIKeyOAUQWDFXXRWLPA-UHFFFAOYSA-N
XLogP2.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate (CID 173026878) is ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate is CCOC(=O)C(C)CSc1cncs1.
What is the InChIKey of ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate?
The InChIKey is OAUQWDFXXRWLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-3-12-9(11)7(2)5-13-8-4-10-6-14-8/h4,6-7H,3,5H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate?
ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate has a molecular weight of 231.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(1,3-thiazol-5-ylsulfanyl)propanoate is sourced from PubChem (CID 173026878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).