2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid

C9H9N3O2S — CID 66119112

IUPAC2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCn1cncc1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C9H9N3O2S/c1-12-5-10-3-7(12)9-11-6(4-15-9)2-8(13)14/h3-5H,2H2,1H3,(H,13,14)
InChIKeyXVMPGWDNNQNZPU-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.17
Rot. Bonds3

About 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid

2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 66119112) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID66119112
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid
SMILESCn1cncc1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C9H9N3O2S/c1-12-5-10-3-7(12)9-11-6(4-15-9)2-8(13)14/h3-5H,2H2,1H3,(H,13,14)
InChIKeyXVMPGWDNNQNZPU-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid (CID 66119112) is 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid is Cn1cncc1-c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is XVMPGWDNNQNZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-12-5-10-3-7(12)9-11-6(4-15-9)2-8(13)14/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 223.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 66119112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).