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

C13H19NO3S — CID 114340364

IUPAC4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1(C)CCC(OCc2csc(C(=O)O)n2)CC1
InChIInChI=1S/C13H19NO3S/c1-13(2)5-3-10(4-6-13)17-7-9-8-18-11(14-9)12(15)16/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyFSJMWCMRNPLXCP-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.33
Rot. Bonds4

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

4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 114340364) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
PubChem CID114340364
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1(C)CCC(OCc2csc(C(=O)O)n2)CC1
InChIInChI=1S/C13H19NO3S/c1-13(2)5-3-10(4-6-13)17-7-9-8-18-11(14-9)12(15)16/h8,10H,3-7H2,1-2H3,(H,15,16)
InChIKeyFSJMWCMRNPLXCP-UHFFFAOYSA-N
XLogP3.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 43664304
4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazol-2-amine
CID 114341140
N-[[4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 114342496
4-(cyclohexyloxymethyl)-1,3-thiazole-2-carbohydrazide
CID 63588142
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103253204
4-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103256731
4-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 103535120
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55005181
4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid
CID 43664309
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664330
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid (CID 114340364) is 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid is CC1(C)CCC(OCc2csc(C(=O)O)n2)CC1.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is FSJMWCMRNPLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2)5-3-10(4-6-13)17-7-9-8-18-11(14-9)12(15)16/h8,10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid?
4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 114340364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).