[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate

C24H36N8O8S2 — CID 123902818

About [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate

[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate (PubChem CID 123902818) has the molecular formula C24H36N8O8S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate
• PubChem CID: 123902818
• Molecular Formula: C24H36N8O8S2
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.21
• IUPAC Name: [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate
• SMILES: CNCC/N=C(\N)c1ccc(OCC(C)ON=C(C(=O)NC2C(C)(C)N(OS(=O)(=O)O)C2(C)O)c2csc(N)n2)cc1
• InChI: InChI=1S/C24H36N8O8S2/c1-14(12-38-16-8-6-15(7-9-16)19(25)28-11-10-27-5)39-31-18(17-13-41-22(26)29-17)20(33)30-21-23(2,3)32(24(21,4)34)40-42(35,36)37/h6-9,13-14,21,27,34H,10-12H2,1-5H3,(H2,25,28)(H2,26,29)(H,30,33)(H,35,36,37)
• InChIKey: KFWSATLERICAHJ-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 236.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate (CID 123902818) is [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate is CNCC/N=C(\N)c1ccc(OCC(C)ON=C(C(=O)NC2C(C)(C)N(OS(=O)(=O)O)C2(C)O)c2csc(N)n2)cc1.

What is the InChIKey of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate?

The InChIKey is KFWSATLERICAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O8S2/c1-14(12-38-16-8-6-15(7-9-16)19(25)28-11-10-27-5)39-31-18(17-13-41-22(26)29-17)20(33)30-21-23(2,3)32(24(21,4)34)40-42(35,36)37/h6-9,13-14,21,27,34H,10-12H2,1-5H3,(H2,25,28)(H2,26,29)(H,30,33)(H,35,36,37).

What are the key properties of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate?

[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate has a molecular weight of 628.73 g/mol, XLogP of -0.14, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[4-[N'-[2-(methylamino)ethyl]carbamimidoyl]phenoxy]propan-2-yloxyimino]acetyl]amino]-2-hydroxy-2,4,4-trimethylazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 123902818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).