tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate

C23H32N4O7S — CID 172955850

About tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172955850) has the molecular formula C23H32N4O7S and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 172955850
• Molecular Formula: C23H32N4O7S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20
• IUPAC Name: tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate
• SMILES: CC[C@H]1NC(=O)[C@H]1CC(=O)/C(=N\OC1(C(C)=O)CCOCC1)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C23H32N4O7S/c1-6-15-14(19(30)24-15)11-17(29)18(27-34-23(13(2)28)7-9-32-10-8-23)16-12-35-20(25-16)26-21(31)33-22(3,4)5/h12,14-15H,6-11H2,1-5H3,(H,24,30)(H,25,26,31)/b27-18-/t14-,15+/m0/s1
• InChIKey: PKMVCBJIXCIQDG-DJWNTVCASA-N
• XLogP: 2.83
• TPSA: 145.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate (CID 172955850) is tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate is CC[C@H]1NC(=O)[C@H]1CC(=O)/C(=N\OC1(C(C)=O)CCOCC1)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is PKMVCBJIXCIQDG-DJWNTVCASA-N. The full InChI is InChI=1S/C23H32N4O7S/c1-6-15-14(19(30)24-15)11-17(29)18(27-34-23(13(2)28)7-9-32-10-8-23)16-12-35-20(25-16)26-21(31)33-22(3,4)5/h12,14-15H,6-11H2,1-5H3,(H,24,30)(H,25,26,31)/b27-18-/t14-,15+/m0/s1.

What are the key properties of tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate?

tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 508.60 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(Z)-N-(4-acetyloxan-4-yl)oxy-C-[2-[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]acetyl]carbonimidoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172955850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).