(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C29H26F2N2O6S2 — CID 139603791

About (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 139603791) has the molecular formula C29H26F2N2O6S2 and a molecular weight of 600.67 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 139603791
• Molecular Formula: C29H26F2N2O6S2
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.12
• IUPAC Name: (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2cc(F)cc(F)c2)C1SS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H26F2N2O6S2/c1-18(2)26(29(35)39-17-19-9-11-23(38-3)12-10-19)33-27(34)25(32-16-20-13-21(30)15-22(31)14-20)28(33)40-41(36,37)24-7-5-4-6-8-24/h4-16,25-26,28H,1,17H2,2-3H3/b32-16+
• InChIKey: CARDUYRUDRUKOV-KPGMTVGESA-N
• XLogP: 4.74
• TPSA: 102.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 139603791) is (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2cc(F)cc(F)c2)C1SS(=O)(=O)c1ccccc1.

What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is CARDUYRUDRUKOV-KPGMTVGESA-N. The full InChI is InChI=1S/C29H26F2N2O6S2/c1-18(2)26(29(35)39-17-19-9-11-23(38-3)12-10-19)33-27(34)25(32-16-20-13-21(30)15-22(31)14-20)28(33)40-41(36,37)24-7-5-4-6-8-24/h4-16,25-26,28H,1,17H2,2-3H3/b32-16+.

What are the key properties of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 600.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 139603791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).