ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate

C14H20BrNO4S — CID 71023421

IUPACethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(O)(CO)c2ncc(Br)s2)CC1
InChIInChI=1S/C14H20BrNO4S/c1-2-20-12(18)9-3-5-10(6-4-9)14(19,8-17)13-16-7-11(15)21-13/h7,9-10,17,19H,2-6,8H2,1H3
InChIKeySCWOCUKVLVBIAA-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate

ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 71023421) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate
PubChem CID71023421
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(O)(CO)c2ncc(Br)s2)CC1
InChIInChI=1S/C14H20BrNO4S/c1-2-20-12(18)9-3-5-10(6-4-9)14(19,8-17)13-16-7-11(15)21-13/h7,9-10,17,19H,2-6,8H2,1H3
InChIKeySCWOCUKVLVBIAA-UHFFFAOYSA-N
XLogP2.45
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate
CID 71023402
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate
CID 71023403
ethyl 4-[2-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylate
CID 70984294
4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
CID 70984328
ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 125499935
ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
CID 129350627
ethyl 4-[2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylate
CID 90170078
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-[methyl(pyridin-4-yl)amino]cyclohexane-1-carboxylate
CID 115149189
ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 125499503
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate (CID 71023421) is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(O)(CO)c2ncc(Br)s2)CC1.
What is the InChIKey of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is SCWOCUKVLVBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-2-20-12(18)9-3-5-10(6-4-9)14(19,8-17)13-16-7-11(15)21-13/h7,9-10,17,19H,2-6,8H2,1H3.
What are the key properties of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate?
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 378.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).