1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide

C16H15BrN2OS — CID 87377730

IUPAC1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
SMILESO=C(C[n+]1ccsc1)c1ccccc1.[Br-].c1ccncc1
InChIInChI=1S/C11H10NOS.C5H5N.BrH/c13-11(8-12-6-7-14-9-12)10-4-2-1-3-5-10;1-2-4-6-5-3-1;/h1-7,9H,8H2;1-5H;1H/q+1;;/p-1
InChIKeyRHVWPXLXLSWAKR-UHFFFAOYSA-M
MW363.28 g/mol
LogP0.00
Rot. Bonds3

About 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide

1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide (PubChem CID 87377730) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide.

Molecular Properties

Compound Name1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
PubChem CID87377730
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
SMILESO=C(C[n+]1ccsc1)c1ccccc1.[Br-].c1ccncc1
InChIInChI=1S/C11H10NOS.C5H5N.BrH/c13-11(8-12-6-7-14-9-12)10-4-2-1-3-5-10;1-2-4-6-5-3-1;/h1-7,9H,8H2;1-5H;1H/q+1;;/p-1
InChIKeyRHVWPXLXLSWAKR-UHFFFAOYSA-M
XLogP0.00
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 50.00
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

1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
CID 22734956
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
1-phenyl-2-(1,3-thiazol-2-yl)ethanone;pyridine;dihydrobromide
CID 173067344
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139735550

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide?
The IUPAC name of 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide (CID 87377730) is 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide.
What is the SMILES notation for 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide?
The canonical SMILES for 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide is O=C(C[n+]1ccsc1)c1ccccc1.[Br-].c1ccncc1.
What is the InChIKey of 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide?
The InChIKey is RHVWPXLXLSWAKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10NOS.C5H5N.BrH/c13-11(8-12-6-7-14-9-12)10-4-2-1-3-5-10;1-2-4-6-5-3-1;/h1-7,9H,8H2;1-5H;1H/q+1;;/p-1.
What are the key properties of 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide?
1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide has a molecular weight of 363.28 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide is sourced from PubChem (CID 87377730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).