aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)

C16H18BrClN3O6S2Y3-3 — CID 162069444

IUPACaminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)
SMILESCCOC(=O)C(=O)CBr.CCOC(=O)c1cs[c-]n1.ClCc1cs[c-]n1.N[C-]=O.[Y].[Y].[Y]
InChIInChI=1S/C6H6NO2S.C5H7BrO3.C4H3ClNS.CH2NO.3Y/c1-2-9-6(8)5-3-10-4-7-5;1-2-9-5(8)4(7)3-6;5-1-4-2-7-3-6-4;2-1-3;;;/h3H,2H2,1H3;2-3H2,1H3;2H,1H2;(H2,2,3);;;/q-1;;2*-1;;;
InChIKeyQTSVIQALAGGSMC-UHFFFAOYSA-N
MW794.54 g/mol
LogP2.32
Rot. Bonds6

About aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)

aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium) (PubChem CID 162069444) has the molecular formula C16H18BrClN3O6S2Y3-3 and a molecular weight of 794.54 g/mol. Its IUPAC name is aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium).

Molecular Properties

Compound Nameaminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)
PubChem CID162069444
Molecular FormulaC16H18BrClN3O6S2Y3-3
Molecular Weight794.54 g/mol
Exact Mass792.67
IUPAC Nameaminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)
SMILESCCOC(=O)C(=O)CBr.CCOC(=O)c1cs[c-]n1.ClCc1cs[c-]n1.N[C-]=O.[Y].[Y].[Y]
InChIInChI=1S/C6H6NO2S.C5H7BrO3.C4H3ClNS.CH2NO.3Y/c1-2-9-6(8)5-3-10-4-7-5;1-2-9-5(8)4(7)3-6;5-1-4-2-7-3-6-4;2-1-3;;;/h3H,2H2,1H3;2-3H2,1H3;2H,1H2;(H2,2,3);;;/q-1;;2*-1;;;
InChIKeyQTSVIQALAGGSMC-UHFFFAOYSA-N
XLogP2.32
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium) with MolForge

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Related Compounds

ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane
CID 157201999
ethyl 4-chloro-6-(chloromethyl)pyridine-2-carboxylate
CID 122609392
ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea
CID 160902760
ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate
CID 159035617
ethyl 6-bromo-5-chloropyridine-2-carboxylate
CID 46311447
3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate
CID 157084038
ethyl pyridine-2-carboxylate
CID 17307
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 5-(chloromethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103109272
bromozinc(1+);ethyl 2H-pyridin-2-ide-6-carboxylate
CID 133144808

Frequently Asked Questions

What is the IUPAC name of aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)?
The IUPAC name of aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium) (CID 162069444) is aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium).
What is the SMILES notation for aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)?
The canonical SMILES for aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium) is CCOC(=O)C(=O)CBr.CCOC(=O)c1cs[c-]n1.ClCc1cs[c-]n1.N[C-]=O.[Y].[Y].[Y].
What is the InChIKey of aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)?
The InChIKey is QTSVIQALAGGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO2S.C5H7BrO3.C4H3ClNS.CH2NO.3Y/c1-2-9-6(8)5-3-10-4-7-5;1-2-9-5(8)4(7)3-6;5-1-4-2-7-3-6-4;2-1-3;;;/h3H,2H2,1H3;2-3H2,1H3;2H,1H2;(H2,2,3);;;/q-1;;2*-1;;;.
What are the key properties of aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium)?
aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium) has a molecular weight of 794.54 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanone;4-(chloromethyl)-2H-1,3-thiazol-2-ide;ethyl 3-bromo-2-oxopropanoate;ethyl 2H-1,3-thiazol-2-ide-4-carboxylate;tris(yttrium) is sourced from PubChem (CID 162069444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).