2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid

C8H7N3O2S — CID 82672744

IUPAC2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCn1cnc(-c2nc(C(=O)O)cs2)c1
InChIInChI=1S/C8H7N3O2S/c1-11-2-5(9-4-11)7-10-6(3-14-7)8(12)13/h2-4H,1H3,(H,12,13)
InChIKeyNBNIHGJBVMFFMP-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.24
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid

2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82672744) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID82672744
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCn1cnc(-c2nc(C(=O)O)cs2)c1
InChIInChI=1S/C8H7N3O2S/c1-11-2-5(9-4-11)7-10-6(3-14-7)8(12)13/h2-4H,1H3,(H,12,13)
InChIKeyNBNIHGJBVMFFMP-UHFFFAOYSA-N
XLogP1.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-(1-methylimidazol-4-yl)-1,3-thiazole
CID 173053610
2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid
CID 107974655
2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
CID 167807366
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 58329828
1-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]ethanone
CID 65198190
2-(2-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 82676392
2-(2-methylthiophen-3-yl)-1,3-thiazole-4-carboxylic acid
CID 130581375
5-methyl-2-(1-methylimidazol-4-yl)-1H-imidazole-4-carboxylic acid
CID 131615798
2-(3-methoxy-1,2-thiazol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 130874646
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 164907353

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid (CID 82672744) is 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid is Cn1cnc(-c2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NBNIHGJBVMFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-11-2-5(9-4-11)7-10-6(3-14-7)8(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid?
2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 209.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82672744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).