1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid

C9H9N3O2S — CID 106717156

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(Cn2cnc(C(=O)O)c2)s1
InChIInChI=1S/C9H9N3O2S/c1-6-10-2-7(15-6)3-12-4-8(9(13)14)11-5-12/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyMVGBVLSVGYJWEU-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.39
Rot. Bonds3

About 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid

1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid (PubChem CID 106717156) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid
PubChem CID106717156
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(Cn2cnc(C(=O)O)c2)s1
InChIInChI=1S/C9H9N3O2S/c1-6-10-2-7(15-6)3-12-4-8(9(13)14)11-5-12/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyMVGBVLSVGYJWEU-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid (CID 106717156) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid is Cc1ncc(Cn2cnc(C(=O)O)c2)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid?
The InChIKey is MVGBVLSVGYJWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-6-10-2-7(15-6)3-12-4-8(9(13)14)11-5-12/h2,4-5H,3H2,1H3,(H,13,14).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid has a molecular weight of 223.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106717156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).