(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

C21H17N3O6S3 — CID 88786464

IUPAC(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C[C@H]1SSc1cccc2scnc12
InChIInChI=1S/C21H17N3O6S3/c1-12(25)20(21(27)30-10-13-5-7-14(8-6-13)24(28)29)23-17(26)9-18(23)33-32-16-4-2-3-15-19(16)22-11-31-15/h2-8,11,18,25H,9-10H2,1H3/b20-12+/t18-/m1/s1
InChIKeyUYOYXKULCRVVLA-BAOGCXAUSA-N
MW503.58 g/mol
LogP5.04
Rot. Bonds8

About (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 88786464) has the molecular formula C21H17N3O6S3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID88786464
Molecular FormulaC21H17N3O6S3
Molecular Weight503.58 g/mol
Exact Mass503.03
IUPAC Name(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C[C@H]1SSc1cccc2scnc12
InChIInChI=1S/C21H17N3O6S3/c1-12(25)20(21(27)30-10-13-5-7-14(8-6-13)24(28)29)23-17(26)9-18(23)33-32-16-4-2-3-15-19(16)22-11-31-15/h2-8,11,18,25H,9-10H2,1H3/b20-12+/t18-/m1/s1
InChIKeyUYOYXKULCRVVLA-BAOGCXAUSA-N
XLogP5.04
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 2-[(3R)-3-(1,3-benzothiazol-4-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 88675034
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(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-[(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 (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 54717799
(4-nitrophenyl)methyl 2-[(4S)-2-oxo-4-(2-phenylacetyl)sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696582
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (CID 88786464) is (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is C/C(O)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C[C@H]1SSc1cccc2scnc12.
What is the InChIKey of (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is UYOYXKULCRVVLA-BAOGCXAUSA-N. The full InChI is InChI=1S/C21H17N3O6S3/c1-12(25)20(21(27)30-10-13-5-7-14(8-6-13)24(28)29)23-17(26)9-18(23)33-32-16-4-2-3-15-19(16)22-11-31-15/h2-8,11,18,25H,9-10H2,1H3/b20-12+/t18-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 503.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 88786464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).