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

C12H16BrNO2S — CID 125499503

IUPACethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nc(Br)cs2)CC1
InChIInChI=1S/C12H16BrNO2S/c1-2-16-12(15)9-5-3-8(4-6-9)11-14-10(13)7-17-11/h7-9H,2-6H2,1H3
InChIKeyKHXUIRPXNXIHPZ-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.74
Rot. Bonds3

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

ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 125499503) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID125499503
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nameethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nc(Br)cs2)CC1
InChIInChI=1S/C12H16BrNO2S/c1-2-16-12(15)9-5-3-8(4-6-9)11-14-10(13)7-17-11/h7-9H,2-6H2,1H3
InChIKeyKHXUIRPXNXIHPZ-UHFFFAOYSA-N
XLogP3.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 71264813
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate
CID 58484998
prop-2-ynyl 4-[4-(4-ethoxycarbonylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3691311
ethyl 3-[2-(4-propylcyclohexyl)-1,3-thiazol-4-yl]propanoate
CID 103485335
2-cyclopropyl-1,3-thiazole-4-carbohydrazide
CID 131063820
ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 79399934
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 3-(2-cyclohexyl-1,3-thiazol-4-yl)propanoate
CID 103485101
ethyl 2-(2-cyclobutyl-1,3-thiazol-4-yl)acetate
CID 80573343
ethyl 1-(2-amino-1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
CID 62788546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate (CID 125499503) is ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2nc(Br)cs2)CC1.
What is the InChIKey of ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is KHXUIRPXNXIHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-2-16-12(15)9-5-3-8(4-6-9)11-14-10(13)7-17-11/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 318.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 125499503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).