1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

C12H11BrN2O2S — CID 52903721

IUPAC1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCc1cc(Br)cc2sc(N3CC(C(=O)O)C3)nc12
InChIInChI=1S/C12H11BrN2O2S/c1-6-2-8(13)3-9-10(6)14-12(18-9)15-4-7(5-15)11(16)17/h2-3,7H,4-5H2,1H3,(H,16,17)
InChIKeyAXJDZPUGXDBEQD-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.89
Rot. Bonds2

About 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (PubChem CID 52903721) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
PubChem CID52903721
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
SMILESCc1cc(Br)cc2sc(N3CC(C(=O)O)C3)nc12
InChIInChI=1S/C12H11BrN2O2S/c1-6-2-8(13)3-9-10(6)14-12(18-9)15-4-7(5-15)11(16)17/h2-3,7H,4-5H2,1H3,(H,16,17)
InChIKeyAXJDZPUGXDBEQD-UHFFFAOYSA-N
XLogP2.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid (CID 52903721) is 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is Cc1cc(Br)cc2sc(N3CC(C(=O)O)C3)nc12.
What is the InChIKey of 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
The InChIKey is AXJDZPUGXDBEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-6-2-8(13)3-9-10(6)14-12(18-9)15-4-7(5-15)11(16)17/h2-3,7H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid?
1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 52903721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).