(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate

C24H23BrN2O7S — CID 173455665

IUPAC(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(O)CBr)N2C(=O)C(N(C(C)=O)c3ccccc3)C2SC=O)cc1
InChIInChI=1S/C24H23BrN2O7S/c1-15(29)26(17-6-4-3-5-7-17)21-22(31)27(23(21)35-14-28)20(19(30)12-25)24(32)34-13-16-8-10-18(33-2)11-9-16/h3-11,14,21,23,30H,12-13H2,1-2H3
InChIKeyMRKYHKWNUUXSPW-UHFFFAOYSA-N
MW563.43 g/mol
LogP3.42
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate

(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate (PubChem CID 173455665) has the molecular formula C24H23BrN2O7S and a molecular weight of 563.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
PubChem CID173455665
Molecular FormulaC24H23BrN2O7S
Molecular Weight563.43 g/mol
Exact Mass562.04
IUPAC Name(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
SMILESCOc1ccc(COC(=O)C(=C(O)CBr)N2C(=O)C(N(C(C)=O)c3ccccc3)C2SC=O)cc1
InChIInChI=1S/C24H23BrN2O7S/c1-15(29)26(17-6-4-3-5-7-17)21-22(31)27(23(21)35-14-28)20(19(30)12-25)24(32)34-13-16-8-10-18(33-2)11-9-16/h3-11,14,21,23,30H,12-13H2,1-2H3
InChIKeyMRKYHKWNUUXSPW-UHFFFAOYSA-N
XLogP3.42
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-methoxyphenyl)methyl (E)-2-[3-[[2-(2-benzhydryloxyphenyl)acetyl]amino]-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate
CID 88823495
benzyl (E)-4-bromo-2-[2-formylsulfanyl-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-hydroxybut-2-enoate
CID 88793870
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-acetylsulfanyl-3-bromo-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 10072027
(4-methoxyphenyl)methyl 2-[(2R,3S)-3-bromo-2-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 67697180
4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoic acid
CID 131710652
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
propoxymethyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 173455972
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
CID 71347952
(4-methoxyphenyl)methyl 3-hydroxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 70564798
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate
CID 71347951
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate (CID 173455665) is (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate is COc1ccc(COC(=O)C(=C(O)CBr)N2C(=O)C(N(C(C)=O)c3ccccc3)C2SC=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?
The InChIKey is MRKYHKWNUUXSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O7S/c1-15(29)26(17-6-4-3-5-7-17)21-22(31)27(23(21)35-14-28)20(19(30)12-25)24(32)34-13-16-8-10-18(33-2)11-9-16/h3-11,14,21,23,30H,12-13H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate?
(4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate has a molecular weight of 563.43 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[3-(N-acetylanilino)-2-formylsulfanyl-4-oxoazetidin-1-yl]-4-bromo-3-hydroxybut-2-enoate is sourced from PubChem (CID 173455665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).