methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate

C20H18F3IN4O4S — CID 91318512

About methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate

methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate (PubChem CID 91318512) has the molecular formula C20H18F3IN4O4S and a molecular weight of 594.35 g/mol. Its IUPAC name is methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate.

Molecular Properties

• Compound Name: methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate
• PubChem CID: 91318512
• Molecular Formula: C20H18F3IN4O4S
• Molecular Weight: 594.35 g/mol
• Exact Mass: 594.00
• IUPAC Name: methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate
• SMILES: CS/C(C[N+](=O)[O-])=N\CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C20H18F3IN4O4S/c1-33-16(7-28(31)32)25-8-20(30)9-27(10-20)19(29)12-3-4-13(21)17(23)18(12)26-15-5-2-11(24)6-14(15)22/h2-6,26,30H,7-10H2,1H3/b25-16-
• InChIKey: FLBPUZYPJNTERU-XYGWBWBKSA-N
• XLogP: 3.68
• TPSA: 108.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.35
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate?

The IUPAC name of methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate (CID 91318512) is methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate.

What is the SMILES notation for methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate?

The canonical SMILES for methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate is CS/C(C[N+](=O)[O-])=N\CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate?

The InChIKey is FLBPUZYPJNTERU-XYGWBWBKSA-N. The full InChI is InChI=1S/C20H18F3IN4O4S/c1-33-16(7-28(31)32)25-8-20(30)9-27(10-20)19(29)12-3-4-13(21)17(23)18(12)26-15-5-2-11(24)6-14(15)22/h2-6,26,30H,7-10H2,1H3/b25-16-.

What are the key properties of methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate?

methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate has a molecular weight of 594.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate is sourced from PubChem (CID 91318512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).