ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate

C8H11NO2S2 — CID 71426524

IUPACethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate
SMILESCCOC(=O)Cc1cnc(SC)s1
InChIInChI=1S/C8H11NO2S2/c1-3-11-7(10)4-6-5-9-8(12-2)13-6/h5H,3-4H2,1-2H3
InChIKeyVUDYOKFUSWYCCZ-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.97
Rot. Bonds4

About ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate

ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate (PubChem CID 71426524) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate
PubChem CID71426524
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Nameethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate
SMILESCCOC(=O)Cc1cnc(SC)s1
InChIInChI=1S/C8H11NO2S2/c1-3-11-7(10)4-6-5-9-8(12-2)13-6/h5H,3-4H2,1-2H3
InChIKeyVUDYOKFUSWYCCZ-UHFFFAOYSA-N
XLogP1.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate?
The IUPAC name of ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate (CID 71426524) is ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate is CCOC(=O)Cc1cnc(SC)s1.
What is the InChIKey of ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate?
The InChIKey is VUDYOKFUSWYCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-3-11-7(10)4-6-5-9-8(12-2)13-6/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate?
ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate has a molecular weight of 217.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfanyl-1,3-thiazol-5-yl)acetate is sourced from PubChem (CID 71426524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).