2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid

C11H8INO2S — CID 169498576

IUPAC2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)cs2)c1I
InChIInChI=1S/C11H8INO2S/c1-6-3-2-4-7(9(6)12)10-13-8(5-16-10)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyVOBVUBIZYSDBPP-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.42
Rot. Bonds2

About 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid

2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 169498576) has the molecular formula C11H8INO2S and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID169498576
Molecular FormulaC11H8INO2S
Molecular Weight345.16 g/mol
Exact Mass344.93
IUPAC Name2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)cs2)c1I
InChIInChI=1S/C11H8INO2S/c1-6-3-2-4-7(9(6)12)10-13-8(5-16-10)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyVOBVUBIZYSDBPP-UHFFFAOYSA-N
XLogP3.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 169498575
2-(2-methylthiophen-3-yl)-1,3-thiazole-4-carboxylic acid
CID 130581375
2-(2-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 82676392
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(2-methoxy-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 83294123
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-(2-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79978534
2-[2-(3-acetamidophenyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 175212165
2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
2-methyl-2-[methyl-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119200350

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid (CID 169498576) is 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid is Cc1cccc(-c2nc(C(=O)O)cs2)c1I.
What is the InChIKey of 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VOBVUBIZYSDBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO2S/c1-6-3-2-4-7(9(6)12)10-13-8(5-16-10)11(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid?
2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 345.16 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169498576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).