methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

C13H18BrNO3S — CID 67429606

IUPACmethyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)(c2ncc(Br)s2)CC1(C)C
InChIInChI=1S/C13H18BrNO3S/c1-12(2)7-13(17,11-15-6-9(14)19-11)5-4-8(12)10(16)18-3/h6,8,17H,4-5,7H2,1-3H3
InChIKeyNPWTVQKJQFTAGB-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.09
Rot. Bonds2

About methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 67429606) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID67429606
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Namemethyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)(c2ncc(Br)s2)CC1(C)C
InChIInChI=1S/C13H18BrNO3S/c1-12(2)7-13(17,11-15-6-9(14)19-11)5-4-8(12)10(16)18-3/h6,8,17H,4-5,7H2,1-3H3
InChIKeyNPWTVQKJQFTAGB-UHFFFAOYSA-N
XLogP3.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (CID 67429606) is methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is COC(=O)C1CCC(O)(c2ncc(Br)s2)CC1(C)C.
What is the InChIKey of methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is NPWTVQKJQFTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-12(2)7-13(17,11-15-6-9(14)19-11)5-4-8(12)10(16)18-3/h6,8,17H,4-5,7H2,1-3H3.
What are the key properties of methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate?
methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 348.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67429606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).