ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate

C8H11NO2S2 — CID 54109439

IUPACethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(CS)s1
InChIInChI=1S/C8H11NO2S2/c1-2-11-8(10)3-6-4-9-7(5-12)13-6/h4,12H,2-3,5H2,1H3
InChIKeyNGAPVZAKQREDCH-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.68
Rot. Bonds4

About ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate

ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate (PubChem CID 54109439) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate
PubChem CID54109439
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Nameethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(CS)s1
InChIInChI=1S/C8H11NO2S2/c1-2-11-8(10)3-6-4-9-7(5-12)13-6/h4,12H,2-3,5H2,1H3
InChIKeyNGAPVZAKQREDCH-UHFFFAOYSA-N
XLogP1.68
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate (CID 54109439) is ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1cnc(CS)s1.
What is the InChIKey of ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is NGAPVZAKQREDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-2-11-8(10)3-6-4-9-7(5-12)13-6/h4,12H,2-3,5H2,1H3.
What are the key properties of ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 217.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(sulfanylmethyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 54109439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).