2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H18INO3S — CID 19965164

IUPAC2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)(C)C)c(I)c2)sc1C(=O)O
InChIInChI=1S/C16H18INO3S/c1-9-13(15(19)20)22-14(18-9)10-5-6-12(11(17)7-10)21-8-16(2,3)4/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyOJYODLXUWJVGFL-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.85
Rot. Bonds4

About 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19965164) has the molecular formula C16H18INO3S and a molecular weight of 431.30 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID19965164
Molecular FormulaC16H18INO3S
Molecular Weight431.30 g/mol
Exact Mass431.01
IUPAC Name2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCC(C)(C)C)c(I)c2)sc1C(=O)O
InChIInChI=1S/C16H18INO3S/c1-9-13(15(19)20)22-14(18-9)10-5-6-12(11(17)7-10)21-8-16(2,3)4/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyOJYODLXUWJVGFL-UHFFFAOYSA-N
XLogP4.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965127
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685689
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151518393
2-[4-methoxy-3-[2-(2-methylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990695
2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988996
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797
2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39163891
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 19965164) is 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(OCC(C)(C)C)c(I)c2)sc1C(=O)O.
What is the InChIKey of 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OJYODLXUWJVGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO3S/c1-9-13(15(19)20)22-14(18-9)10-5-6-12(11(17)7-10)21-8-16(2,3)4/h5-7H,8H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 431.30 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropoxy)-3-iodophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19965164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).