2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide

C18H17BrN2O2S — CID 2860359

IUPAC2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide
SMILESO=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)c1ccccc1.[Br-]
InChIInChI=1S/C18H17N2O2S.BrH/c21-14-10-19-15-8-4-5-9-16(15)20(18(19)23-12-14)11-17(22)13-6-2-1-3-7-13;/h1-9,14,21H,10-12H2;1H/q+1;/p-1
InChIKeyPVTDUPGMBMUUOE-UHFFFAOYSA-M
MW405.32 g/mol
LogP-0.72
Rot. Bonds3

About 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide

2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide (PubChem CID 2860359) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide
PubChem CID2860359
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide
SMILESO=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)c1ccccc1.[Br-]
InChIInChI=1S/C18H17N2O2S.BrH/c21-14-10-19-15-8-4-5-9-16(15)20(18(19)23-12-14)11-17(22)13-6-2-1-3-7-13;/h1-9,14,21H,10-12H2;1H/q+1;/p-1
InChIKeyPVTDUPGMBMUUOE-UHFFFAOYSA-M
XLogP-0.72
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide (CID 2860359) is 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide is O=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)c1ccccc1.[Br-].
What is the InChIKey of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide?
The InChIKey is PVTDUPGMBMUUOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O2S.BrH/c21-14-10-19-15-8-4-5-9-16(15)20(18(19)23-12-14)11-17(22)13-6-2-1-3-7-13;/h1-9,14,21H,10-12H2;1H/q+1;/p-1.
What are the key properties of 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide?
2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide has a molecular weight of 405.32 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3,4-dihydro-2H-[1,3]thiazino[2,3-b]benzimidazol-5-ium-10-yl)-1-phenylethanone bromide is sourced from PubChem (CID 2860359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).