(1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid

C13H18BrNO3S — CID 129202457

IUPAC(1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(C)(O)c2ncc(Br)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-7-5-8(3-4-9(7)11(16)17)13(2,18)12-15-6-10(14)19-12/h6-9,18H,3-5H2,1-2H3,(H,16,17)/t7-,8+,9+,13?/m1/s1
InChIKeyKNNCWGPQWAXSLZ-OTBBMYEOSA-N
MW348.26 g/mol
LogP3.25
Rot. Bonds3

About (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid

(1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 129202457) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
PubChem CID129202457
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name(1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(C)(O)c2ncc(Br)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-7-5-8(3-4-9(7)11(16)17)13(2,18)12-15-6-10(14)19-12/h6-9,18H,3-5H2,1-2H3,(H,16,17)/t7-,8+,9+,13?/m1/s1
InChIKeyKNNCWGPQWAXSLZ-OTBBMYEOSA-N
XLogP3.25
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-1,3-thiazol-2-yl)-dicyclopropylmethanol
CID 67429273
4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylic acid
CID 70984328
(1R)-1-(5-bromopyrimidin-2-yl)-1-cyclopropylethanol
CID 176651093
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)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate
CID 71023421
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxy-2-methylpropyl]cyclohexane-1-carboxylate
CID 71023403
5-bromo-2-(2-fluoropropan-2-yl)-1,3-thiazole
CID 84789579
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511489
4-[1-(5-bromo-1,3-thiazol-2-yl)ethenyl]cyclohexane-1-carboxylic acid
CID 89158680
4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 81020670
tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
CID 175877765
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid (CID 129202457) is (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid is C[C@@H]1C[C@@H](C(C)(O)c2ncc(Br)s2)CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is KNNCWGPQWAXSLZ-OTBBMYEOSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-7-5-8(3-4-9(7)11(16)17)13(2,18)12-15-6-10(14)19-12/h6-9,18H,3-5H2,1-2H3,(H,16,17)/t7-,8+,9+,13?/m1/s1.
What are the key properties of (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid?
(1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 348.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 129202457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).