3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate

C41H33Cl3F3N15O13S3 — CID 158197135

About 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate

3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate (PubChem CID 158197135) has the molecular formula C41H33Cl3F3N15O13S3 and a molecular weight of 1203.36 g/mol. Its IUPAC name is 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate.

Molecular Properties

• Compound Name: 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate
• PubChem CID: 158197135
• Molecular Formula: C41H33Cl3F3N15O13S3
• Molecular Weight: 1203.36 g/mol
• Exact Mass: 1201.06
• IUPAC Name: 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate
• SMILES: COC(=O)C(=O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.NC(=O)C(=O)NCCSc1nonc1C(Cc1ccc(F)c(Cl)c1)=NO.NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C15H11ClFN5O6S.C14H13ClFN5O4S.C12H9ClFN5O3S/c1-26-14(24)12(23)18-4-5-29-13-10(19-28-21-13)11-20-27-15(25)22(11)7-2-3-9(17)8(16)6-7;15-8-5-7(1-2-9(8)16)6-10(19-24)11-14(21-25-20-11)26-4-3-18-13(23)12(17)22;13-7-5-6(1-2-8(7)14)19-10(17-21-12(19)20)9-11(18-22-16-9)23-4-3-15/h2-3,6H,4-5H2,1H3,(H,18,23);1-2,5,24H,3-4,6H2,(H2,17,22)(H,18,23);1-2,5H,3-4,15H2
• InChIKey: GAMADVQIOUJHHQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 399.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.36
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate?

The IUPAC name of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate (CID 158197135) is 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate.

What is the SMILES notation for 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate?

The canonical SMILES for 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.NC(=O)C(=O)NCCSc1nonc1C(Cc1ccc(F)c(Cl)c1)=NO.NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate?

The InChIKey is GAMADVQIOUJHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O6S.C14H13ClFN5O4S.C12H9ClFN5O3S/c1-26-14(24)12(23)18-4-5-29-13-10(19-28-21-13)11-20-27-15(25)22(11)7-2-3-9(17)8(16)6-7;15-8-5-7(1-2-9(8)16)6-10(19-24)11-14(21-25-20-11)26-4-3-18-13(23)12(17)22;13-7-5-6(1-2-8(7)14)19-10(17-21-12(19)20)9-11(18-22-16-9)23-4-3-15/h2-3,6H,4-5H2,1H3,(H,18,23);1-2,5,24H,3-4,6H2,(H2,17,22)(H,18,23);1-2,5H,3-4,15H2.

What are the key properties of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate?

3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate has a molecular weight of 1203.36 g/mol, XLogP of 3.74, 18 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]oxamide;methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylamino]-2-oxoacetate is sourced from PubChem (CID 158197135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).