2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide

C13H15BrN2O2S — CID 2842738

IUPAC2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
SMILESO=C(C[n+]1csc2ccccc21)N1CCOCC1.[Br-]
InChIInChI=1S/C13H15N2O2S.BrH/c16-13(14-5-7-17-8-6-14)9-15-10-18-12-4-2-1-3-11(12)15;/h1-4,10H,5-9H2;1H/q+1;/p-1
InChIKeyABKHGTDEKMWAMW-UHFFFAOYSA-M
MW343.25 g/mol
LogP-1.95
Rot. Bonds2

About 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide

2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide (PubChem CID 2842738) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
PubChem CID2842738
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
SMILESO=C(C[n+]1csc2ccccc21)N1CCOCC1.[Br-]
InChIInChI=1S/C13H15N2O2S.BrH/c16-13(14-5-7-17-8-6-14)9-15-10-18-12-4-2-1-3-11(12)15;/h1-4,10H,5-9H2;1H/q+1;/p-1
InChIKeyABKHGTDEKMWAMW-UHFFFAOYSA-M
XLogP-1.95
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 5-1.95
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

2-(4,5-dioctadecyl-1,3-thiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide
CID 22671537
2-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-1-morpholin-4-ylethanone
CID 17445145
2-(2-chloro-1-benzothiophen-3-yl)-1-morpholin-4-ylethanone
CID 5047819
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
1-morpholin-4-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 33236750
1-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671529
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 135777832
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 53037463
(2R)-5-morpholin-4-yl-5-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 122194915
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
2-benzhydrylsulfanyl-1-morpholin-4-ylethanone
CID 4089685

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
The IUPAC name of 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide (CID 2842738) is 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide.
What is the SMILES notation for 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
The canonical SMILES for 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide is O=C(C[n+]1csc2ccccc21)N1CCOCC1.[Br-].
What is the InChIKey of 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
The InChIKey is ABKHGTDEKMWAMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N2O2S.BrH/c16-13(14-5-7-17-8-6-14)9-15-10-18-12-4-2-1-3-11(12)15;/h1-4,10H,5-9H2;1H/q+1;/p-1.
What are the key properties of 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide?
2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide has a molecular weight of 343.25 g/mol, XLogP of -1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-3-ium-3-yl)-1-morpholin-4-ylethanone bromide is sourced from PubChem (CID 2842738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).