tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate

C19H26IN3O5S — CID 172960023

About tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 172960023) has the molecular formula C19H26IN3O5S and a molecular weight of 535.40 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 172960023
• Molecular Formula: C19H26IN3O5S
• Molecular Weight: 535.40 g/mol
• Exact Mass: 535.06
• IUPAC Name: tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
• SMILES: Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CI)cs1
• InChI: InChI=1S/C19H26IN3O5S/c1-10-21-13(9-29-10)15(14(24)7-11-12(8-20)22-16(11)25)23-28-19(5,6)17(26)27-18(2,3)4/h9,11-12H,7-8H2,1-6H3,(H,22,25)/b23-15-/t11-,12+/m0/s1
• InChIKey: HACQLUGJFVZDLY-MJIMLXELSA-N
• XLogP: 2.80
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 172960023) is tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate is Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)C[C@@H]2C(=O)N[C@@H]2CI)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The InChIKey is HACQLUGJFVZDLY-MJIMLXELSA-N. The full InChI is InChI=1S/C19H26IN3O5S/c1-10-21-13(9-29-10)15(14(24)7-11-12(8-20)22-16(11)25)23-28-19(5,6)17(26)27-18(2,3)4/h9,11-12H,7-8H2,1-6H3,(H,22,25)/b23-15-/t11-,12+/m0/s1.

What are the key properties of tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 535.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 172960023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).