benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate

C18H16BrCl3N2O7S — CID 88793870

IUPACbenzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate
SMILESO=CSC1C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N1/C(C(=O)OCc1ccccc1)=C(/O)CBr
InChIInChI=1S/C18H16BrCl3N2O7S/c19-6-11(26)13(16(28)30-7-10-4-2-1-3-5-10)24-14(27)12(15(24)32-9-25)23-17(29)31-8-18(20,21)22/h1-5,9,12,15,26H,6-8H2,(H,23,29)/b13-11+
InChIKeyUMROVIJVXKFQJL-ACCUITESSA-N
MW590.66 g/mol
LogP3.45
Rot. Bonds9

About benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate

benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 88793870) has the molecular formula C18H16BrCl3N2O7S and a molecular weight of 590.66 g/mol. Its IUPAC name is benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID88793870
Molecular FormulaC18H16BrCl3N2O7S
Molecular Weight590.66 g/mol
Exact Mass587.89
IUPAC Namebenzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate
SMILESO=CSC1C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N1/C(C(=O)OCc1ccccc1)=C(/O)CBr
InChIInChI=1S/C18H16BrCl3N2O7S/c19-6-11(26)13(16(28)30-7-10-4-2-1-3-5-10)24-14(27)12(15(24)32-9-25)23-17(29)31-8-18(20,21)22/h1-5,9,12,15,26H,6-8H2,(H,23,29)/b13-11+
InChIKeyUMROVIJVXKFQJL-ACCUITESSA-N
XLogP3.45
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid
CID 131710652
(4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88823826
phenacyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88794412
(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
CID 173455665
propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 173455972
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88808443
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20530279
methyl 2-[(2R,3R)-1-(chlorosulfonylcarbamoyl)-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]-2-oxoacetate
CID 88521518
2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
CID 168926737
2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid
CID 57081642

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate (CID 88793870) is benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate is O=CSC1C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N1/C(C(=O)OCc1ccccc1)=C(/O)CBr.
What is the InChIKey of benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is UMROVIJVXKFQJL-ACCUITESSA-N. The full InChI is InChI=1S/C18H16BrCl3N2O7S/c19-6-11(26)13(16(28)30-7-10-4-2-1-3-5-10)24-14(27)12(15(24)32-9-25)23-17(29)31-8-18(20,21)22/h1-5,9,12,15,26H,6-8H2,(H,23,29)/b13-11+.
What are the key properties of benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate?
benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 590.66 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 88793870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).