2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate

C15H17NO2S2 — CID 86917963

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCCc2scnc2C)cc1
InChIInChI=1S/C15H17NO2S2/c1-11-14(20-10-16-11)7-8-18-15(17)13-5-3-12(4-6-13)9-19-2/h3-6,10H,7-9H2,1-2H3
InChIKeyKIMSAGPSLMCGOD-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.71
Rot. Bonds6

About 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate

2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate (PubChem CID 86917963) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate
PubChem CID86917963
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCCc2scnc2C)cc1
InChIInChI=1S/C15H17NO2S2/c1-11-14(20-10-16-11)7-8-18-15(17)13-5-3-12(4-6-13)9-19-2/h3-6,10H,7-9H2,1-2H3
InChIKeyKIMSAGPSLMCGOD-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 78804194
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-ethoxy-3-methylbenzoate
CID 86939183
1-(4-ethylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62031543
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate
CID 134044519
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
CID 86917993
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-methylpyridine-3-carboxylate
CID 75376218
2-(4-methyl-1,3-thiazol-5-yl)ethyl 3,4-dimethyl-5-(methylsulfamoyl)benzoate
CID 78838545
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-ethoxypropanoate
CID 78873948
1-(4-chlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62029259
pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate
CID 86977046

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate (CID 86917963) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate is CSCc1ccc(C(=O)OCCc2scnc2C)cc1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate?
The InChIKey is KIMSAGPSLMCGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-11-14(20-10-16-11)7-8-18-15(17)13-5-3-12(4-6-13)9-19-2/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate has a molecular weight of 307.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 86917963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).