2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid

C10H15NO3S — CID 116744386

IUPAC2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)(OC)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H15NO3S/c1-4-10(5-2,14-3)9-11-7(6-15-9)8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyHTYANNQZBYEPNJ-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.50
Rot. Bonds5

About 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid

2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116744386) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID116744386
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)(OC)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H15NO3S/c1-4-10(5-2,14-3)9-11-7(6-15-9)8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyHTYANNQZBYEPNJ-UHFFFAOYSA-N
XLogP2.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid (CID 116744386) is 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid is CCC(CC)(OC)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is HTYANNQZBYEPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-4-10(5-2,14-3)9-11-7(6-15-9)8(12)13/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid?
2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116744386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).