2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium

C15H24N3O2S2+ — CID 123842618

IUPAC2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium
SMILESCC=C1Sc2cc(S(=O)(=O)NCC[N+](C)(C)C)ccc2N1C
InChIInChI=1S/C15H24N3O2S2/c1-6-15-17(2)13-8-7-12(11-14(13)21-15)22(19,20)16-9-10-18(3,4)5/h6-8,11,16H,9-10H2,1-5H3/q+1
InChIKeyFKUVCJOFNZVWBG-UHFFFAOYSA-N
MW342.51 g/mol
LogP2.07
Rot. Bonds5

About 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium

2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium (PubChem CID 123842618) has the molecular formula C15H24N3O2S2+ and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium
PubChem CID123842618
Molecular FormulaC15H24N3O2S2+
Molecular Weight342.51 g/mol
Exact Mass342.13
IUPAC Name2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium
SMILESCC=C1Sc2cc(S(=O)(=O)NCC[N+](C)(C)C)ccc2N1C
InChIInChI=1S/C15H24N3O2S2/c1-6-15-17(2)13-8-7-12(11-14(13)21-15)22(19,20)16-9-10-18(3,4)5/h6-8,11,16H,9-10H2,1-5H3/q+1
InChIKeyFKUVCJOFNZVWBG-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium
CID 123999183
N-[2-(ethylamino)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 62664588
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
1-methyl-2-oxo-N-(2-pyrrol-1-ylethyl)-3H-indole-5-sulfonamide
CID 110716372
N-butyl-1,3,3-trimethyl-2-oxoindole-5-sulfonamide
CID 22582606
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
1,3,3-trimethyl-N-[2-(4-methylphenyl)ethyl]-2-oxoindole-5-sulfonamide
CID 22518795
1-methyl-N-(5-methylhexyl)-2-oxo-3H-indole-5-sulfonamide
CID 110672112
2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide
CID 119965032
2-N,8-N-bis(2-hydroxyethyl)phenoxathiine-2,8-disulfonamide
CID 134554178
1-methyl-N-[2-(1-methylindol-3-yl)ethyl]-2-oxo-3H-indole-5-sulfonamide
CID 113083966
N-[2-(2-ethylphenoxy)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 113099946

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium (CID 123842618) is 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium is CC=C1Sc2cc(S(=O)(=O)NCC[N+](C)(C)C)ccc2N1C.
What is the InChIKey of 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium?
The InChIKey is FKUVCJOFNZVWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N3O2S2/c1-6-15-17(2)13-8-7-12(11-14(13)21-15)22(19,20)16-9-10-18(3,4)5/h6-8,11,16H,9-10H2,1-5H3/q+1.
What are the key properties of 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium?
2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium has a molecular weight of 342.51 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium is sourced from PubChem (CID 123842618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).