ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate

C8H11NO2S2 — CID 115422507

IUPACethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CSC)n1
InChIInChI=1S/C8H11NO2S2/c1-3-11-8(10)6-4-13-7(9-6)5-12-2/h4H,3,5H2,1-2H3
InChIKeySUFSXSCUQFPWEV-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.18
Rot. Bonds4

About ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate

ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate (PubChem CID 115422507) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
PubChem CID115422507
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Nameethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CSC)n1
InChIInChI=1S/C8H11NO2S2/c1-3-11-8(10)6-4-13-7(9-6)5-12-2/h4H,3,5H2,1-2H3
InChIKeySUFSXSCUQFPWEV-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 115422524
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
ethyl 2-[(1,4,5-trimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 42796727
ethyl 2-[[3-hydroxypropyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 126802381
ethyl 2-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 67269937
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 59786224
ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
CID 10594849
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
4-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylamino]butanoic acid
CID 82102945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate (CID 115422507) is ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CSC)n1.
What is the InChIKey of ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SUFSXSCUQFPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-3-11-8(10)6-4-13-7(9-6)5-12-2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 217.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).