2-iodo-1,3-thiazole-4-carboxylic acid

C4H2INO2S — CID 16744289

IUPAC2-iodo-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(I)n1
InChIInChI=1S/C4H2INO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKeyDJKDNYWFYDHZDD-UHFFFAOYSA-N
MW255.04 g/mol
LogP1.45
Rot. Bonds1

About 2-iodo-1,3-thiazole-4-carboxylic acid

2-iodo-1,3-thiazole-4-carboxylic acid (PubChem CID 16744289) has the molecular formula C4H2INO2S and a molecular weight of 255.04 g/mol. Its IUPAC name is 2-iodo-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-iodo-1,3-thiazole-4-carboxylic acid
PubChem CID16744289
Molecular FormulaC4H2INO2S
Molecular Weight255.04 g/mol
Exact Mass254.89
IUPAC Name2-iodo-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(I)n1
InChIInChI=1S/C4H2INO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
InChIKeyDJKDNYWFYDHZDD-UHFFFAOYSA-N
XLogP1.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.04
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-iodo-1,3-thiazole-4-carboxylic acid (CID 16744289) is 2-iodo-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-iodo-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-iodo-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(I)n1.
What is the InChIKey of 2-iodo-1,3-thiazole-4-carboxylic acid?
The InChIKey is DJKDNYWFYDHZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2INO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8).
What are the key properties of 2-iodo-1,3-thiazole-4-carboxylic acid?
2-iodo-1,3-thiazole-4-carboxylic acid has a molecular weight of 255.04 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 16744289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).