trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid

C13H18BrNO3S — CID 67431081

IUPACtrans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@](O)(c2ncc(Br)s2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-11(2)7-13(18,9-15-6-8(14)19-9)5-4-12(11,3)10(16)17/h6,18H,4-5,7H2,1-3H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyDZXQCFLYGHZBFE-CHWSQXEVSA-N
MW348.26 g/mol
LogP3.39
Rot. Bonds2

About trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid

trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid (PubChem CID 67431081) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid
PubChem CID67431081
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Nametrans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@](O)(c2ncc(Br)s2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-11(2)7-13(18,9-15-6-8(14)19-9)5-4-12(11,3)10(16)17/h6,18H,4-5,7H2,1-3H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyDZXQCFLYGHZBFE-CHWSQXEVSA-N
XLogP3.39
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid (CID 67431081) is trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid is CC1(C)C[C@@](O)(c2ncc(Br)s2)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is DZXQCFLYGHZBFE-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-11(2)7-13(18,9-15-6-8(14)19-9)5-4-12(11,3)10(16)17/h6,18H,4-5,7H2,1-3H3,(H,16,17)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid?
trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 348.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-1,2,2-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67431081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).