ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate

C8H11NO2S2 — CID 173319674

IUPACethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC)s1
InChIInChI=1S/C8H11NO2S2/c1-3-11-7(10)6-5-9-8(13-6)12-4-2/h5H,3-4H2,1-2H3
InChIKeyAOZIGIPMNKHNOP-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate

ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 173319674) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID173319674
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Nameethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC)s1
InChIInChI=1S/C8H11NO2S2/c1-3-11-7(10)6-5-9-8(13-6)12-4-2/h5H,3-4H2,1-2H3
InChIKeyAOZIGIPMNKHNOP-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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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Related Compounds

Methyl 2-bromothiazole-5-carboxylate
CID 2773502
Ethyl 2-bromothiazole-5-carboxylate
CID 3614103
Ethyl thiazole-5-carboxylate
CID 459108
Ethyl 2-{[(dimethylamino)methylene]amino}-1,3-thiazole-5-carboxylate
CID 9607486
Methyl 1,3-thiazole-5-carboxylate
CID 331117
Methyl 2-chloro-1,3-thiazole-5-carboxylate
CID 12897294
2-(Methylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 58688333
Methyl 2-acetylthiazole-5-carboxylate
CID 78358133
Ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 19017727
Ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
Ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 15171126
2-Methoxy-1,3-thiazole-5-carboxylic acid
CID 16494897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate (CID 173319674) is ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(SCC)s1.
What is the InChIKey of ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is AOZIGIPMNKHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-3-11-7(10)6-5-9-8(13-6)12-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate?
ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 217.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 173319674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).