(2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide

C49H43ClN6O3S — CID 88518510

About (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide

(2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide (PubChem CID 88518510) has the molecular formula C49H43ClN6O3S and a molecular weight of 831.44 g/mol. Its IUPAC name is (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 88518510
• Molecular Formula: C49H43ClN6O3S
• Molecular Weight: 831.44 g/mol
• Exact Mass: 830.28
• IUPAC Name: (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
• SMILES: O=C(NC1C(=O)NC1CCl)/C(=N\OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C49H43ClN6O3S/c50-33-41-43(45(57)52-41)54-46(58)44(56-59-32-31-51-48(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)42-34-60-47(53-42)55-49(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,34,41,43,51H,31-33H2,(H,52,57)(H,53,55)(H,54,58)/b56-44-
• InChIKey: QSSKUIIWHLHDOY-YYJMEGNYSA-N
• XLogP: 8.07
• TPSA: 116.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.44
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

The IUPAC name of (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide (CID 88518510) is (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide is O=C(NC1C(=O)NC1CCl)/C(=N\OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

The InChIKey is QSSKUIIWHLHDOY-YYJMEGNYSA-N. The full InChI is InChI=1S/C49H43ClN6O3S/c50-33-41-43(45(57)52-41)54-46(58)44(56-59-32-31-51-48(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37)42-34-60-47(53-42)55-49(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,34,41,43,51H,31-33H2,(H,52,57)(H,53,55)(H,54,58)/b56-44-.

What are the key properties of (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

(2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 831.44 g/mol, XLogP of 8.07, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[2-(chloromethyl)-4-oxoazetidin-3-yl]-2-[2-(tritylamino)ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 88518510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).