3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid

C13H11N3O2S — CID 155913120

IUPAC3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid
SMILESCc1nc2cc(-c3ncc(C(=O)O)n3C)ccc2s1
InChIInChI=1S/C13H11N3O2S/c1-7-15-9-5-8(3-4-11(9)19-7)12-14-6-10(13(17)18)16(12)2/h3-6H,1-2H3,(H,17,18)
InChIKeyPTRAJMYINSIVRC-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.70
Rot. Bonds2

About 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid

3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid (PubChem CID 155913120) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid
PubChem CID155913120
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid
SMILESCc1nc2cc(-c3ncc(C(=O)O)n3C)ccc2s1
InChIInChI=1S/C13H11N3O2S/c1-7-15-9-5-8(3-4-11(9)19-7)12-14-6-10(13(17)18)16(12)2/h3-6H,1-2H3,(H,17,18)
InChIKeyPTRAJMYINSIVRC-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid (CID 155913120) is 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid is Cc1nc2cc(-c3ncc(C(=O)O)n3C)ccc2s1.
What is the InChIKey of 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid?
The InChIKey is PTRAJMYINSIVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-7-15-9-5-8(3-4-11(9)19-7)12-14-6-10(13(17)18)16(12)2/h3-6H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid?
3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid has a molecular weight of 273.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 155913120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).