2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid

C16H19NO4S — CID 94760837

IUPAC2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(CC(C)(C)c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C16H19NO4S/c1-16(2,15-17-11(9-22-15)14(18)19)8-10-5-6-12(20-3)13(7-10)21-4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyWGCREKQPVYGQLI-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.38
Rot. Bonds6

About 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94760837) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID94760837
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(CC(C)(C)c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C16H19NO4S/c1-16(2,15-17-11(9-22-15)14(18)19)8-10-5-6-12(20-3)13(7-10)21-4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyWGCREKQPVYGQLI-UHFFFAOYSA-N
XLogP3.38
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-chlorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155371
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-[2-[1-(3-ethyl-4-methoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazol-4-yl]ethanamine
CID 94760893
5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117487199
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
5-amino-6-[4-(hydroxymethyl)-2-methoxyphenoxy]pyridine-2-carboxylic acid
CID 107744136
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
CID 79366258
2-(3-methoxypentan-3-yl)-1,3-thiazole-4-carboxylic acid
CID 116744386
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 94760837) is 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(CC(C)(C)c2nc(C(=O)O)cs2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WGCREKQPVYGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-16(2,15-17-11(9-22-15)14(18)19)8-10-5-6-12(20-3)13(7-10)21-4/h5-7,9H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94760837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).