cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid

C11H14BrNO2S — CID 125470188

IUPACcis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc([C@H]2CCCC[C@H]2C(=O)O)c(Br)s1
InChIInChI=1S/C11H14BrNO2S/c1-6-13-9(10(12)16-6)7-4-2-3-5-8(7)11(14)15/h7-8H,2-5H2,1H3,(H,14,15)/t7-,8+/m0/s1
InChIKeyUZYMULJPXGQQHF-JGVFFNPUSA-N
MW304.21 g/mol
LogP3.57
Rot. Bonds2

About cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 125470188) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID125470188
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Namecis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc([C@H]2CCCC[C@H]2C(=O)O)c(Br)s1
InChIInChI=1S/C11H14BrNO2S/c1-6-13-9(10(12)16-6)7-4-2-3-5-8(7)11(14)15/h7-8H,2-5H2,1H3,(H,14,15)/t7-,8+/m0/s1
InChIKeyUZYMULJPXGQQHF-JGVFFNPUSA-N
XLogP3.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid (CID 125470188) is cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid is Cc1nc([C@H]2CCCC[C@H]2C(=O)O)c(Br)s1.
What is the InChIKey of cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is UZYMULJPXGQQHF-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-6-13-9(10(12)16-6)7-4-2-3-5-8(7)11(14)15/h7-8H,2-5H2,1H3,(H,14,15)/t7-,8+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 304.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(5-bromo-2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 125470188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).