[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury

C15H17ClHgN2O3S — CID 70520874

IUPAC[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
SMILESC=C(C)C(C(=O)OCc1ccccc1)N1C(=O)C(N)C1S[Hg]Cl
InChIInChI=1S/C15H18N2O3S.ClH.Hg/c1-9(2)12(17-13(18)11(16)14(17)21)15(19)20-8-10-6-4-3-5-7-10;;/h3-7,11-12,14,21H,1,8,16H2,2H3;1H;/q;;+2/p-2
InChIKeyAXXYJKZTRDZWFL-UHFFFAOYSA-L
MW541.42 g/mol
LogP2.05
Rot. Bonds7

About [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury

[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury (PubChem CID 70520874) has the molecular formula C15H17ClHgN2O3S and a molecular weight of 541.42 g/mol. Its IUPAC name is [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury.

Molecular Properties

Compound Name[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
PubChem CID70520874
Molecular FormulaC15H17ClHgN2O3S
Molecular Weight541.42 g/mol
Exact Mass542.04
IUPAC Name[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
SMILESC=C(C)C(C(=O)OCc1ccccc1)N1C(=O)C(N)C1S[Hg]Cl
InChIInChI=1S/C15H18N2O3S.ClH.Hg/c1-9(2)12(17-13(18)11(16)14(17)21)15(19)20-8-10-6-4-3-5-7-10;;/h3-7,11-12,14,21H,1,8,16H2,2H3;1H;/q;;+2/p-2
InChIKeyAXXYJKZTRDZWFL-UHFFFAOYSA-L
XLogP2.05
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-amino-1-[1-(2-iodoethoxy)-3-methyl-1-oxobut-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury
CID 70519983
[3-amino-1-[3-methyl-1-oxo-1-(2,2,2-trichloroethoxy)but-3-en-2-yl]-4-oxoazetidin-2-yl]sulfanylmercury(1+)
CID 70520577
benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
CID 163764358
methyl (2R)-2-[(2S,3S)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 13430183
benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 13243926
methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 134927906
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 139603791
benzyl 2-chloro-3-oxobutanoate
CID 10922235
(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 70455912
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury?
The IUPAC name of [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury (CID 70520874) is [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury.
What is the SMILES notation for [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury?
The canonical SMILES for [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury is C=C(C)C(C(=O)OCc1ccccc1)N1C(=O)C(N)C1S[Hg]Cl.
What is the InChIKey of [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury?
The InChIKey is AXXYJKZTRDZWFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H18N2O3S.ClH.Hg/c1-9(2)12(17-13(18)11(16)14(17)21)15(19)20-8-10-6-4-3-5-7-10;;/h3-7,11-12,14,21H,1,8,16H2,2H3;1H;/q;;+2/p-2.
What are the key properties of [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury?
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury has a molecular weight of 541.42 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury is sourced from PubChem (CID 70520874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).