1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid

C12H10N4O2S — CID 163213895

IUPAC1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid
SMILESNc1nc2c(Cn3ccnc3C(=O)O)cccc2s1
InChIInChI=1S/C12H10N4O2S/c13-12-15-9-7(2-1-3-8(9)19-12)6-16-5-4-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)
InChIKeyOZXTVHKXZAJDAA-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.82
Rot. Bonds3

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

1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid (PubChem CID 163213895) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid
PubChem CID163213895
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid
SMILESNc1nc2c(Cn3ccnc3C(=O)O)cccc2s1
InChIInChI=1S/C12H10N4O2S/c13-12-15-9-7(2-1-3-8(9)19-12)6-16-5-4-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18)
InChIKeyOZXTVHKXZAJDAA-UHFFFAOYSA-N
XLogP1.82
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid (CID 163213895) is 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid is Nc1nc2c(Cn3ccnc3C(=O)O)cccc2s1.
What is the InChIKey of 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid?
The InChIKey is OZXTVHKXZAJDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c13-12-15-9-7(2-1-3-8(9)19-12)6-16-5-4-14-10(16)11(17)18/h1-5H,6H2,(H2,13,15)(H,17,18).
What are the key properties of 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid?
1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-benzothiazol-4-yl)methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 163213895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).