1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid

C9H9N3O2S — CID 127018693

IUPAC1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1nccs1)n1cnc(C(=O)O)c1
InChIInChI=1S/C9H9N3O2S/c1-6(8-10-2-3-15-8)12-4-7(9(13)14)11-5-12/h2-6H,1H3,(H,13,14)
InChIKeyZOLNWDOCXOZBMN-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.65
Rot. Bonds3

About 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid

1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid (PubChem CID 127018693) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid
PubChem CID127018693
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1nccs1)n1cnc(C(=O)O)c1
InChIInChI=1S/C9H9N3O2S/c1-6(8-10-2-3-15-8)12-4-7(9(13)14)11-5-12/h2-6H,1H3,(H,13,14)
InChIKeyZOLNWDOCXOZBMN-UHFFFAOYSA-N
XLogP1.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid (CID 127018693) is 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid is CC(c1nccs1)n1cnc(C(=O)O)c1.
What is the InChIKey of 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid?
The InChIKey is ZOLNWDOCXOZBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-6(8-10-2-3-15-8)12-4-7(9(13)14)11-5-12/h2-6H,1H3,(H,13,14).
What are the key properties of 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid?
1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid has a molecular weight of 223.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 127018693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).