(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate

C17H19ClN2O5S — CID 88807625

IUPAC(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
SMILESCCSC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Cl)CC
InChIInChI=1S/C17H19ClN2O5S/c1-3-13(18)16(19-14(21)9-15(19)26-4-2)17(22)25-10-11-5-7-12(8-6-11)20(23)24/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyPUBQAJBWTUVMGO-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.81
Rot. Bonds8

About (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate

(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate (PubChem CID 88807625) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
PubChem CID88807625
Molecular FormulaC17H19ClN2O5S
Molecular Weight398.87 g/mol
Exact Mass398.07
IUPAC Name(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
SMILESCCSC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Cl)CC
InChIInChI=1S/C17H19ClN2O5S/c1-3-13(18)16(19-14(21)9-15(19)26-4-2)17(22)25-10-11-5-7-12(8-6-11)20(23)24/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyPUBQAJBWTUVMGO-UHFFFAOYSA-N
XLogP3.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl 3-(2-ethoxyethylsulfanyl)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-4-oxopent-2-enoate
CID 70417023
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377
(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611156
(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 88798127
(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696967
triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
CID 54721364
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(4-nitrophenyl)methyl 2-[(2S)-2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88697185
(4-nitrophenyl)methyl 2-[2-(2-acetyloxyacetyl)sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57188267
(4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696582

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate (CID 88807625) is (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate is CCSC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Cl)CC.
What is the InChIKey of (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate?
The InChIKey is PUBQAJBWTUVMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-3-13(18)16(19-14(21)9-15(19)26-4-2)17(22)25-10-11-5-7-12(8-6-11)20(23)24/h5-8,15H,3-4,9-10H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate?
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate has a molecular weight of 398.87 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate is sourced from PubChem (CID 88807625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).