2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C16H22N2O4S — CID 137119317

IUPAC2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)(C)Oc1cnc(C2=NC(C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C16H22N2O4S/c1-5-6-15(2,3)22-10-7-11(19)12(17-8-10)13-18-16(4,9-23-13)14(20)21/h7-8,19H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyIVBODISQHOOFIJ-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.08
Rot. Bonds6

About 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137119317) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137119317
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)(C)Oc1cnc(C2=NC(C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C16H22N2O4S/c1-5-6-15(2,3)22-10-7-11(19)12(17-8-10)13-18-16(4,9-23-13)14(20)21/h7-8,19H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyIVBODISQHOOFIJ-UHFFFAOYSA-N
XLogP3.08
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137119317) is 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is CCCC(C)(C)Oc1cnc(C2=NC(C)(C(=O)O)CS2)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is IVBODISQHOOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-5-6-15(2,3)22-10-7-11(19)12(17-8-10)13-18-16(4,9-23-13)14(20)21/h7-8,19H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137119317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).