3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium

C16H21N2O2S2+ — CID 78049902

IUPAC3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium
SMILESCC=Cc1sc2cc(S(=O)(=O)N3CCCCC3)ccc2[n+]1C
InChIInChI=1S/C16H21N2O2S2/c1-3-7-16-17(2)14-9-8-13(12-15(14)21-16)22(19,20)18-10-5-4-6-11-18/h3,7-9,12H,4-6,10-11H2,1-2H3/q+1
InChIKeyZTASWKMMWKQLNB-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.93
Rot. Bonds3

About 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium

3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium (PubChem CID 78049902) has the molecular formula C16H21N2O2S2+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium
PubChem CID78049902
Molecular FormulaC16H21N2O2S2+
Molecular Weight337.49 g/mol
Exact Mass337.10
IUPAC Name3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium
SMILESCC=Cc1sc2cc(S(=O)(=O)N3CCCCC3)ccc2[n+]1C
InChIInChI=1S/C16H21N2O2S2/c1-3-7-16-17(2)14-9-8-13(12-15(14)21-16)22(19,20)18-10-5-4-6-11-18/h3,7-9,12H,4-6,10-11H2,1-2H3/q+1
InChIKeyZTASWKMMWKQLNB-UHFFFAOYSA-N
XLogP2.93
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(E)-3-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
CID 46912814
4-[2-[2-(9-ethylcarbazol-3-yl)ethenyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 75251915
1-(3-methylsulfonylphenyl)sulfonylazepane
CID 6457455
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
CID 158713482
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium (CID 78049902) is 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium is CC=Cc1sc2cc(S(=O)(=O)N3CCCCC3)ccc2[n+]1C.
What is the InChIKey of 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium?
The InChIKey is ZTASWKMMWKQLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O2S2/c1-3-7-16-17(2)14-9-8-13(12-15(14)21-16)22(19,20)18-10-5-4-6-11-18/h3,7-9,12H,4-6,10-11H2,1-2H3/q+1.
What are the key properties of 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium?
3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium has a molecular weight of 337.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-piperidin-1-ylsulfonyl-2-prop-1-enyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 78049902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).