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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Related Compounds

2-(3-methoxypentan-3-yl)-1,3-thiazol-4-amine
CID 116782565
1-[2-(2-methoxybutan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 116774185
1-[2-(3-methoxypentan-3-yl)-1,3-thiazol-4-yl]ethanamine
CID 116774571
2-[2-[(2-methoxy-2-methylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114105269
2-(5-hydroxy-2-methylpentan-2-yl)-1,3-thiazole-4-carboxylic acid
CID 82155383
2-[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 116744488
1-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 116774202
2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155372
2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 94760837
2-chloro-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 70024708
2-[2-(4-aminophenyl)propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82548154
2-[methyl-[(2-methylpropan-2-yl)oxy]amino]-1,3-thiazole-4-carboxylic acid
CID 165351685

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).