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

C15H22BrNO3S — CID 71023402

IUPACethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(O)(CC)c2ncc(Br)s2)CC1
InChIInChI=1S/C15H22BrNO3S/c1-3-15(19,14-17-9-12(16)21-14)11-7-5-10(6-8-11)13(18)20-4-2/h9-11,19H,3-8H2,1-2H3
InChIKeyGZQIXXHAZCECSI-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.87
Rot. Bonds5

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

ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate (PubChem CID 71023402) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate
PubChem CID71023402
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Nameethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(O)(CC)c2ncc(Br)s2)CC1
InChIInChI=1S/C15H22BrNO3S/c1-3-15(19,14-17-9-12(16)21-14)11-7-5-10(6-8-11)13(18)20-4-2/h9-11,19H,3-8H2,1-2H3
InChIKeyGZQIXXHAZCECSI-UHFFFAOYSA-N
XLogP3.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate (CID 71023402) is ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(O)(CC)c2ncc(Br)s2)CC1.
What is the InChIKey of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate?
The InChIKey is GZQIXXHAZCECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-3-15(19,14-17-9-12(16)21-14)11-7-5-10(6-8-11)13(18)20-4-2/h9-11,19H,3-8H2,1-2H3.
What are the key properties of ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate?
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate has a molecular weight of 376.32 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71023402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).