ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate

C9H13NO2S2 — CID 91102227

IUPACethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1scnc1C
InChIInChI=1S/C9H13NO2S2/c1-3-12-8(11)4-5-13-9-7(2)10-6-14-9/h6H,3-5H2,1-2H3
InChIKeyJMRLWDCNEDJANY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate

ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate (PubChem CID 91102227) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
PubChem CID91102227
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Nameethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1scnc1C
InChIInChI=1S/C9H13NO2S2/c1-3-12-8(11)4-5-13-9-7(2)10-6-14-9/h6H,3-5H2,1-2H3
InChIKeyJMRLWDCNEDJANY-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-propylsulfanyl-1,3-thiazole
CID 54423469
ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
ethyl 3-(2-aminopyrimidin-4-yl)sulfanylpropanoate
CID 166660845
ethyl 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920911
ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate
CID 103485711
ethyl 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106920837
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
hydrazinyl 3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanoate
CID 66338786
hydrazinyl 3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
CID 66337521
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate (CID 91102227) is ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate is CCOC(=O)CCSc1scnc1C.
What is the InChIKey of ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
The InChIKey is JMRLWDCNEDJANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-3-12-8(11)4-5-13-9-7(2)10-6-14-9/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate?
ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate has a molecular weight of 231.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 91102227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).