(4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C24H25ClN6O10S — CID 88627659

About (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate

(4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 88627659) has the molecular formula C24H25ClN6O10S and a molecular weight of 625.02 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 88627659
• Molecular Formula: C24H25ClN6O10S
• Molecular Weight: 625.02 g/mol
• Exact Mass: 624.10
• IUPAC Name: (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(=O)OCC1NC(=O)C1NC(=O)/C(=N\OC(C)(C)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C24H25ClN6O10S/c1-12(32)39-10-15-18(20(34)26-15)29-21(35)19(16-11-42-23(27-16)28-17(33)8-25)30-41-24(2,3)22(36)40-9-13-4-6-14(7-5-13)31(37)38/h4-7,11,15,18H,8-10H2,1-3H3,(H,26,34)(H,29,35)(H,27,28,33)/b30-19-
• InChIKey: IVWIRQSGSKRSLO-FSGOGVSDSA-N
• XLogP: 1.02
• TPSA: 217.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.02
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 88627659) is (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(=O)OCC1NC(=O)C1NC(=O)/C(=N\OC(C)(C)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(NC(=O)CCl)n1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is IVWIRQSGSKRSLO-FSGOGVSDSA-N. The full InChI is InChI=1S/C24H25ClN6O10S/c1-12(32)39-10-15-18(20(34)26-15)29-21(35)19(16-11-42-23(27-16)28-17(33)8-25)30-41-24(2,3)22(36)40-9-13-4-6-14(7-5-13)31(37)38/h4-7,11,15,18H,8-10H2,1-3H3,(H,26,34)(H,29,35)(H,27,28,33)/b30-19-.

What are the key properties of (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

(4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 625.02 g/mol, XLogP of 1.02, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(Z)-[2-[[2-(acetyloxymethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 88627659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).