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

C14H15BrN2O2S — CID 56724829

IUPAC1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESCc1cc(Br)cc2sc(N3CCCCC3C(=O)O)nc12
InChIInChI=1S/C14H15BrN2O2S/c1-8-6-9(15)7-11-12(8)16-14(20-11)17-5-3-2-4-10(17)13(18)19/h6-7,10H,2-5H2,1H3,(H,18,19)
InChIKeyDIOKYJNLYJNCSX-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.81
Rot. Bonds2

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

1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (PubChem CID 56724829) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
PubChem CID56724829
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESCc1cc(Br)cc2sc(N3CCCCC3C(=O)O)nc12
InChIInChI=1S/C14H15BrN2O2S/c1-8-6-9(15)7-11-12(8)16-14(20-11)17-5-3-2-4-10(17)13(18)19/h6-7,10H,2-5H2,1H3,(H,18,19)
InChIKeyDIOKYJNLYJNCSX-UHFFFAOYSA-N
XLogP3.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.81
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)piperidine-2-carboxylic acid?
The IUPAC name of 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (CID 56724829) is 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid is Cc1cc(Br)cc2sc(N3CCCCC3C(=O)O)nc12.
What is the InChIKey of 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The InChIKey is DIOKYJNLYJNCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-8-6-9(15)7-11-12(8)16-14(20-11)17-5-3-2-4-10(17)13(18)19/h6-7,10H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
1-(6-bromo-4-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid has a molecular weight of 355.26 g/mol, XLogP of 3.81, 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)piperidine-2-carboxylic acid is sourced from PubChem (CID 56724829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).