2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid

C14H16N2O2S — CID 3238343

IUPAC2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIInChI=1S/C14H16N2O2S/c1-9-4-6-16(7-5-9)14-15-11-3-2-10(13(17)18)8-12(11)19-14/h2-3,8-9H,4-7H2,1H3,(H,17,18)
InChIKeyXEXLJHXWQVDFRD-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.23
Rot. Bonds2

About 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid

2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 3238343) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID3238343
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
InChIInChI=1S/C14H16N2O2S/c1-9-4-6-16(7-5-9)14-15-11-3-2-10(13(17)18)8-12(11)19-14/h2-3,8-9H,4-7H2,1H3,(H,17,18)
InChIKeyXEXLJHXWQVDFRD-UHFFFAOYSA-N
XLogP3.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid (CID 3238343) is 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid is CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XEXLJHXWQVDFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-4-6-16(7-5-9)14-15-11-3-2-10(13(17)18)8-12(11)19-14/h2-3,8-9H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid?
2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 3238343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).