(4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate

C27H24N8O13S — CID 173403452

About (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate

(4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate (PubChem CID 173403452) has the molecular formula C27H24N8O13S and a molecular weight of 700.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
• PubChem CID: 173403452
• Molecular Formula: C27H24N8O13S
• Molecular Weight: 700.60 g/mol
• Exact Mass: 700.12
• IUPAC Name: (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
• SMILES: NC(=O)[C@@H]1[C@H](NC(=O)C(=NOCC(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1OCC(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H24N8O13S/c28-24(38)23-22(26(40)33(23)48-12-20(37)46-10-15-3-7-17(8-4-15)35(43)44)31-25(39)21(18-13-49-27(29)30-18)32-47-11-19(36)45-9-14-1-5-16(6-2-14)34(41)42/h1-8,13,22-23H,9-12H2,(H2,28,38)(H2,29,30)(H,31,39)/t22-,23-/m0/s1
• InChIKey: ONBGXIKDQOKEEY-GOTSBHOMSA-N
• XLogP: -0.14
• TPSA: 301.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.60
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate (CID 173403452) is (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate is NC(=O)[C@@H]1[C@H](NC(=O)C(=NOCC(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1OCC(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

The InChIKey is ONBGXIKDQOKEEY-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H24N8O13S/c28-24(38)23-22(26(40)33(23)48-12-20(37)46-10-15-3-7-17(8-4-15)35(43)44)31-25(39)21(18-13-49-27(29)30-18)32-47-11-19(36)45-9-14-1-5-16(6-2-14)34(41)42/h1-8,13,22-23H,9-12H2,(H2,28,38)(H2,29,30)(H,31,39)/t22-,23-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate?

(4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate has a molecular weight of 700.60 g/mol, XLogP of -0.14, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate is sourced from PubChem (CID 173403452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).