methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate

C17H14Cl2N2O5S — CID 11144442

IUPACmethyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate
SMILESCOC(=O)/C(=C(\C)CSCl)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C17H14Cl2N2O5S/c1-8(7-27-19)11(17(25)26-2)20-13(18)12(16(20)24)21-14(22)9-5-3-4-6-10(9)15(21)23/h3-6,12-13H,7H2,1-2H3/b11-8-/t12-,13+/m0/s1
InChIKeyZFBKQQOMXCHERT-ZBNJQPBLSA-N
MW429.28 g/mol
LogP2.39
Rot. Bonds5

About methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate

methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate (PubChem CID 11144442) has the molecular formula C17H14Cl2N2O5S and a molecular weight of 429.28 g/mol. Its IUPAC name is methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate
PubChem CID11144442
Molecular FormulaC17H14Cl2N2O5S
Molecular Weight429.28 g/mol
Exact Mass428.00
IUPAC Namemethyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate
SMILESCOC(=O)/C(=C(\C)CSCl)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C17H14Cl2N2O5S/c1-8(7-27-19)11(17(25)26-2)20-13(18)12(16(20)24)21-14(22)9-5-3-4-6-10(9)15(21)23/h3-6,12-13H,7H2,1-2H3/b11-8-/t12-,13+/m0/s1
InChIKeyZFBKQQOMXCHERT-ZBNJQPBLSA-N
XLogP2.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate with MolForge

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Related Compounds

benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate
CID 46861759
(2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoic acid
CID 46887810
benzyl 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetate
CID 46887811
2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid
CID 46887812
2-[(2S,3R)-2-chloro-1-[(4S)-5,5-dimethyl-3-oxo-2-propan-2-yl-1,2-thiazolidin-4-yl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 46887862
(3s,4s)-4-Acetoxy-1-(2-methyl-1-methoxycarbonyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 10883554
4-Acetoxy-1-(1-methoxycarbonyl-2-methyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 13366090
Methyl 3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14356646
methyl (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10861260
methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 12959529
(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate
CID 134852549
methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate
CID 134872230

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate?
The IUPAC name of methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate (CID 11144442) is methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate is COC(=O)/C(=C(\C)CSCl)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl.
What is the InChIKey of methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate?
The InChIKey is ZFBKQQOMXCHERT-ZBNJQPBLSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5S/c1-8(7-27-19)11(17(25)26-2)20-13(18)12(16(20)24)21-14(22)9-5-3-4-6-10(9)15(21)23/h3-6,12-13H,7H2,1-2H3/b11-8-/t12-,13+/m0/s1.
What are the key properties of methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate?
methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate has a molecular weight of 429.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate is sourced from PubChem (CID 11144442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).