2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

C15H18N2O3S — CID 175200683

IUPAC2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESC[C@H]1CC(O)C[C@H](C)N1c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C15H18N2O3S/c1-8-5-11(18)6-9(2)17(8)15-16-12-4-3-10(14(19)20)7-13(12)21-15/h3-4,7-9,11,18H,5-6H2,1-2H3,(H,19,20)/t8-,9-/m0/s1
InChIKeyIERMMIHESPPXKQ-IUCAKERBSA-N
MW306.39 g/mol
LogP2.73
Rot. Bonds2

About 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 175200683) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID175200683
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESC[C@H]1CC(O)C[C@H](C)N1c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C15H18N2O3S/c1-8-5-11(18)6-9(2)17(8)15-16-12-4-3-10(14(19)20)7-13(12)21-15/h3-4,7-9,11,18H,5-6H2,1-2H3,(H,19,20)/t8-,9-/m0/s1
InChIKeyIERMMIHESPPXKQ-IUCAKERBSA-N
XLogP2.73
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
8-(6-amino-1,3-benzothiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63763286
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
2-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166402830
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166127638
1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid
CID 82383424
methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate
CID 154773094
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 175200683) is 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is C[C@H]1CC(O)C[C@H](C)N1c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is IERMMIHESPPXKQ-IUCAKERBSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-8-5-11(18)6-9(2)17(8)15-16-12-4-3-10(14(19)20)7-13(12)21-15/h3-4,7-9,11,18H,5-6H2,1-2H3,(H,19,20)/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 175200683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).