ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate

C13H19NO2S — CID 123485807

IUPACethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nccs2)CC1C
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)11-5-4-10(8-9(11)2)12-14-6-7-17-12/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyCWTIHXYSJSWNIN-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.23
Rot. Bonds3

About ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate

ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 123485807) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID123485807
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nccs2)CC1C
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)11-5-4-10(8-9(11)2)12-14-6-7-17-12/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyCWTIHXYSJSWNIN-UHFFFAOYSA-N
XLogP3.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-2-ethoxycyclopropyl]-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95178681
cis-ethyl (1R,2S)-4-(5-chloropyrimidine-2-carbonyl)-2-methylcyclohexane-1-carboxylate
CID 118126863
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
[4-(1,3-thiazol-2-yl)cyclohexyl]methanamine;hydrochloride
CID 158523431
methyl (2S,4S)-4-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;hydrochloride
CID 169198353
[(1S,3R,4S)-3-ethoxycarbonyl-4-methylcyclopentyl]azanium
CID 176725428
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
4-hydroxy-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
CID 67256146
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 175438699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (CID 123485807) is ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2nccs2)CC1C.
What is the InChIKey of ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is CWTIHXYSJSWNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-16-13(15)11-5-4-10(8-9(11)2)12-14-6-7-17-12/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 123485807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).