4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

C12H9ClFN6O5S- — CID 66606395

IUPAC4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESO=c1onc(-c2nonc2NCCNS(=O)[O-])n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN6O5S/c13-7-5-6(1-2-8(7)14)20-11(19-24-12(20)21)9-10(18-25-17-9)15-3-4-16-26(22)23/h1-2,5,16H,3-4H2,(H,15,18)(H,22,23)/p-1
InChIKeyKJEYYDMPJKTHOD-UHFFFAOYSA-M
MW403.76 g/mol
LogP0.46
Rot. Bonds7

About 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (PubChem CID 66606395) has the molecular formula C12H9ClFN6O5S- and a molecular weight of 403.76 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
PubChem CID66606395
Molecular FormulaC12H9ClFN6O5S-
Molecular Weight403.76 g/mol
Exact Mass403.00
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESO=c1onc(-c2nonc2NCCNS(=O)[O-])n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN6O5S/c13-7-5-6(1-2-8(7)14)20-11(19-24-12(20)21)9-10(18-25-17-9)15-3-4-16-26(22)23/h1-2,5,16H,3-4H2,(H,15,18)(H,22,23)/p-1
InChIKeyKJEYYDMPJKTHOD-UHFFFAOYSA-M
XLogP0.46
TPSA151.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.76
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-({2-[(Aminosulfonyl)amino]ethyl}amino)-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135895372
N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 155541446
N'-(3,5-dichloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 155558872
N-(3-Chloro-4-fluorophenyl)-N'-hydroxy-4-({2-[(methylsulfonyl)amino]ethyl}amino)-1,2,5-oxadiazole-3-carboximidamide
CID 135895373
4-({3-[(Aminosulfonyl)amino]propyl}amino)-n-(3-chloro-4-fluorophenyl)-n'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135895380
N-(3-Chloro-4-fluorophenyl)-N'-hydroxy-4-({3-[(methylsulfonyl)amino]propyl}amino)-1,2,5-oxadiazole-3-carboximidamide
CID 135895381
US10034939, Example 24
CID 136214897
3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 58558267
3-[4-(3-Aminopropyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
CID 58941755
3-Chloro-N-({4-[4-(3-chloro-4-fluorophenyl)-5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiaz ol-3-yl}methyl)propane-1-sulfonamide
CID 58941783
3-[4-(2-Azidoethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
CID 58941796
3-[4-(azidomethyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 58941816

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (CID 66606395) is 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is O=c1onc(-c2nonc2NCCNS(=O)[O-])n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is KJEYYDMPJKTHOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10ClFN6O5S/c13-7-5-6(1-2-8(7)14)20-11(19-24-12(20)21)9-10(18-25-17-9)15-3-4-16-26(22)23/h1-2,5,16H,3-4H2,(H,15,18)(H,22,23)/p-1.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 403.76 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[2-(sulfinatoamino)ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 66606395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).