4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid

C12H17NO3S — CID 43664304

IUPAC4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCCC(OCc2csc(C(=O)O)n2)C1
InChIInChI=1S/C12H17NO3S/c1-8-3-2-4-10(5-8)16-6-9-7-17-11(13-9)12(14)15/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyJWNGZJVIQMOAKL-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.94
Rot. Bonds4

About 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid

4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664304) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664304
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCCC(OCc2csc(C(=O)O)n2)C1
InChIInChI=1S/C12H17NO3S/c1-8-3-2-4-10(5-8)16-6-9-7-17-11(13-9)12(14)15/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyJWNGZJVIQMOAKL-UHFFFAOYSA-N
XLogP2.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 114340364
4-(cyclohexyloxymethyl)-1,3-thiazole-2-carbohydrazide
CID 63588142
5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid
CID 80730063
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55005181
3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid
CID 43153163
4-(cyclopentylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 63114532
(3-methylcyclohexyl) 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 78874043
4-[[(2-methylcyclopentyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 107419483
4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103253204
4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664567
4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103254382

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid (CID 43664304) is 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid is CC1CCCC(OCc2csc(C(=O)O)n2)C1.
What is the InChIKey of 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is JWNGZJVIQMOAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-3-2-4-10(5-8)16-6-9-7-17-11(13-9)12(14)15/h7-8,10H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).