5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid

C12H17NO3S — CID 106510949

IUPAC5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c(C2CCCOC2)s1
InChIInChI=1S/C12H17NO3S/c1-7(2)11-13-9(12(14)15)10(17-11)8-4-3-5-16-6-8/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLSQLYADARHISRZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.86
Rot. Bonds3

About 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid

5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 106510949) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID106510949
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c(C2CCCOC2)s1
InChIInChI=1S/C12H17NO3S/c1-7(2)11-13-9(12(14)15)10(17-11)8-4-3-5-16-6-8/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLSQLYADARHISRZ-UHFFFAOYSA-N
XLogP2.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(oxan-3-yl)-1,3-thiazole-4-carboxylic acid
CID 106510417
2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373443
4-cyclohexyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226726
4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)cyclohexane-1-carboxylic acid
CID 116885604
2-(oxan-3-yl)-1,3-oxazole-4-carboxylic acid
CID 63014929
5-[(4-methylpiperidin-1-yl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 82069040
2,3-dimethyl-2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65332110
3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65332440
2-amino-2-[4-(oxan-3-yl)pyrimidin-2-yl]acetic acid
CID 115041986
5-methyl-2-(oxolan-3-yl)-1H-imidazole-4-carboxylic acid
CID 115020549
2-tert-butyl-4-(oxan-3-yl)-1,3-thiazol-5-amine
CID 63739305
2-cyclopentyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 22494322

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 106510949) is 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is CC(C)c1nc(C(=O)O)c(C2CCCOC2)s1.
What is the InChIKey of 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is LSQLYADARHISRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-7(2)11-13-9(12(14)15)10(17-11)8-4-3-5-16-6-8/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).