magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide

C16H17BrMgN2O4S2 — CID 159040422

IUPACmagnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide
SMILESC#CC(C)(O)c1nc(CO)cs1.CC(=O)c1nc(CO)cs1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C8H9NO2S.C6H7NO2S.C2H.BrH.Mg/c1-3-8(2,11)7-9-6(4-10)5-12-7;1-4(9)6-7-5(2-8)3-10-6;1-2;;/h1,5,10-11H,4H2,2H3;3,8H,2H2,1H3;1H;1H;/q;;-1;;+2/p-1
InChIKeyAPWOYZMJCLXJAW-UHFFFAOYSA-M
MW469.67 g/mol
LogP-1.86
Rot. Bonds4

About magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide

magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide (PubChem CID 159040422) has the molecular formula C16H17BrMgN2O4S2 and a molecular weight of 469.67 g/mol. Its IUPAC name is magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide.

Molecular Properties

Compound Namemagnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide
PubChem CID159040422
Molecular FormulaC16H17BrMgN2O4S2
Molecular Weight469.67 g/mol
Exact Mass467.97
IUPAC Namemagnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide
SMILESC#CC(C)(O)c1nc(CO)cs1.CC(=O)c1nc(CO)cs1.[Br-].[C-]#C.[Mg+2]
InChIInChI=1S/C8H9NO2S.C6H7NO2S.C2H.BrH.Mg/c1-3-8(2,11)7-9-6(4-10)5-12-7;1-4(9)6-7-5(2-8)3-10-6;1-2;;/h1,5,10-11H,4H2,2H3;3,8H,2H2,1H3;1H;1H;/q;;-1;;+2/p-1
InChIKeyAPWOYZMJCLXJAW-UHFFFAOYSA-M
XLogP-1.86
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide with MolForge

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Related Compounds

2-(4-methyl-1,3-thiazol-2-yl)but-3-yn-2-ol
CID 86669573
methyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 121307713
[2-(1-amino-2-methylpropan-2-yl)-1,3-thiazol-4-yl]methanol
CID 82504324
(2-acetyl-1,3-thiazol-4-yl)methyl dihydrogen phosphate
CID 165166379
[2-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-4-yl]methanol
CID 54209966
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methanol
CID 116782415
3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485638
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358
ethyl (2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-hydroxypropanoate
CID 129388918
4-(prop-2-ynoxymethyl)-1,3-thiazole-2-carboxylic acid
CID 43664309
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974

Frequently Asked Questions

What is the IUPAC name of magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide?
The IUPAC name of magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide (CID 159040422) is magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide.
What is the SMILES notation for magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide?
The canonical SMILES for magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide is C#CC(C)(O)c1nc(CO)cs1.CC(=O)c1nc(CO)cs1.[Br-].[C-]#C.[Mg+2].
What is the InChIKey of magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide?
The InChIKey is APWOYZMJCLXJAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2S.C6H7NO2S.C2H.BrH.Mg/c1-3-8(2,11)7-9-6(4-10)5-12-7;1-4(9)6-7-5(2-8)3-10-6;1-2;;/h1,5,10-11H,4H2,2H3;3,8H,2H2,1H3;1H;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide?
magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide has a molecular weight of 469.67 g/mol, XLogP of -1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethyne;2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-yn-2-ol;1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethanone;bromide is sourced from PubChem (CID 159040422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).