benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

C23H23ClN2O6S — CID 18964147

About benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (PubChem CID 18964147) has the molecular formula C23H23ClN2O6S and a molecular weight of 490.97 g/mol. Its IUPAC name is benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.

Molecular Properties

• Compound Name: benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
• PubChem CID: 18964147
• Molecular Formula: C23H23ClN2O6S
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.10
• IUPAC Name: benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
• SMILES: C=C(C)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(C)=O)C1S(=O)Cl.c1cc2cc(c1)O2
• InChI: InChI=1S/C17H19ClN2O5S.C6H4O/c1-10(2)14(17(23)25-9-12-7-5-4-6-8-12)20-15(22)13(19-11(3)21)16(20)26(18)24;1-2-5-4-6(3-1)7-5/h4-8,13-14,16H,1,9H2,2-3H3,(H,19,21);1-4H
• InChIKey: NSZBDLYZCRHQEA-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?

The IUPAC name of benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (CID 18964147) is benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.

What is the SMILES notation for benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?

The canonical SMILES for benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is C=C(C)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(C)=O)C1S(=O)Cl.c1cc2cc(c1)O2.

What is the InChIKey of benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?

The InChIKey is NSZBDLYZCRHQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S.C6H4O/c1-10(2)14(17(23)25-9-12-7-5-4-6-8-12)20-15(22)13(19-11(3)21)16(20)26(18)24;1-2-5-4-6(3-1)7-5/h4-8,13-14,16H,1,9H2,2-3H3,(H,19,21);1-4H.

What are the key properties of benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?

benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene has a molecular weight of 490.97 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(3-acetamido-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is sourced from PubChem (CID 18964147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).