methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate

C15H22BrNO2S — CID 106510347

IUPACmethyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H22BrNO2S/c1-15(2,3)10-7-5-9(6-8-10)12-11(13(18)19-4)17-14(16)20-12/h9-10H,5-8H2,1-4H3
InChIKeyYSUWBAGMGLWIJS-UHFFFAOYSA-N
MW360.32 g/mol
LogP5.01
Rot. Bonds2

About methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate (PubChem CID 106510347) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate
PubChem CID106510347
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Namemethyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H22BrNO2S/c1-15(2,3)10-7-5-9(6-8-10)12-11(13(18)19-4)17-14(16)20-12/h9-10H,5-8H2,1-4H3
InChIKeyYSUWBAGMGLWIJS-UHFFFAOYSA-N
XLogP5.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate (CID 106510347) is methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1C1CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate?
The InChIKey is YSUWBAGMGLWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-15(2,3)10-7-5-9(6-8-10)12-11(13(18)19-4)17-14(16)20-12/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).