2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C27H31ClF2N2O8S — CID 70309932

About 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 70309932) has the molecular formula C27H31ClF2N2O8S and a molecular weight of 617.07 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 70309932
• Molecular Formula: C27H31ClF2N2O8S
• Molecular Weight: 617.07 g/mol
• Exact Mass: 616.15
• IUPAC Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: O=C(OCCOCCON(O)O)N1C2C=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC1CS(=O)C2
• InChI: InChI=1S/C27H31ClF2N2O8S/c28-25-23(29)7-8-24(30)26(25)38-9-1-2-18-3-5-19(6-4-18)20-14-21-16-41(36)17-22(15-20)31(21)27(33)39-12-10-37-11-13-40-32(34)35/h3-8,14,21-22,34-35H,1-2,9-13,15-17H2
• InChIKey: KLGLQTGBHGDTFZ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.07
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 70309932) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCCOCCON(O)O)N1C2C=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC1CS(=O)C2.

What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is KLGLQTGBHGDTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N2O8S/c28-25-23(29)7-8-24(30)26(25)38-9-1-2-18-3-5-19(6-4-18)20-14-21-16-41(36)17-22(15-20)31(21)27(33)39-12-10-37-11-13-40-32(34)35/h3-8,14,21-22,34-35H,1-2,9-13,15-17H2.

What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 617.07 g/mol, XLogP of 4.38, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxo-3λ4-thia-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 70309932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).