5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid

C16H19NO2S — CID 115422735

IUPAC5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)(c1ccccc1)c1nc(C(=O)O)c(C)s1
InChIInChI=1S/C16H19NO2S/c1-4-16(5-2,12-9-7-6-8-10-12)15-17-13(14(18)19)11(3)20-15/h6-10H,4-5H2,1-3H3,(H,18,19)
InChIKeyAAJIBYXEBDBSDL-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.26
Rot. Bonds5

About 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid

5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 115422735) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID115422735
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)(c1ccccc1)c1nc(C(=O)O)c(C)s1
InChIInChI=1S/C16H19NO2S/c1-4-16(5-2,12-9-7-6-8-10-12)15-17-13(14(18)19)11(3)20-15/h6-10H,4-5H2,1-3H3,(H,18,19)
InChIKeyAAJIBYXEBDBSDL-UHFFFAOYSA-N
XLogP4.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid (CID 115422735) is 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid is CCC(CC)(c1ccccc1)c1nc(C(=O)O)c(C)s1.
What is the InChIKey of 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is AAJIBYXEBDBSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-16(5-2,12-9-7-6-8-10-12)15-17-13(14(18)19)11(3)20-15/h6-10H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-phenylpentan-3-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).