1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione

C21H20N3O2S+ — CID 9330255

IUPAC1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C21H19N3O2S/c25-19-14-7-1-3-9-16(14)24(21(19)26)13-23-12-6-5-10-17(23)20-22-15-8-2-4-11-18(15)27-20/h1-4,7-9,11,17H,5-6,10,12-13H2/p+1/t17-/m1/s1
InChIKeyOZHNZUIWLWBDEG-QGZVFWFLSA-O
MW378.48 g/mol
LogP2.59
Rot. Bonds3

About 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione

1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione (PubChem CID 9330255) has the molecular formula C21H20N3O2S+ and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
PubChem CID9330255
Molecular FormulaC21H20N3O2S+
Molecular Weight378.48 g/mol
Exact Mass378.13
IUPAC Name1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C21H19N3O2S/c25-19-14-7-1-3-9-16(14)24(21(19)26)13-23-12-6-5-10-17(23)20-22-15-8-2-4-11-18(15)27-20/h1-4,7-9,11,17H,5-6,10,12-13H2/p+1/t17-/m1/s1
InChIKeyOZHNZUIWLWBDEG-QGZVFWFLSA-O
XLogP2.59
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710
(3aR,7aS)-2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11939633
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9330364
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzo[cd]indol-2-one
CID 9170768
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9244317
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione (CID 9330255) is 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione?
The InChIKey is OZHNZUIWLWBDEG-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H19N3O2S/c25-19-14-7-1-3-9-16(14)24(21(19)26)13-23-12-6-5-10-17(23)20-22-15-8-2-4-11-18(15)27-20/h1-4,7-9,11,17H,5-6,10,12-13H2/p+1/t17-/m1/s1.
What are the key properties of 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione?
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione has a molecular weight of 378.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9330255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).