2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C18H14N4O7S2 — CID 19038434

IUPAC2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(SOSc3ccc(Cn4oc(=O)[nH]c4=O)cc3)cc2)o1
InChIInChI=1S/C18H14N4O7S2/c23-15-19-17(25)27-21(15)9-11-1-5-13(6-2-11)30-29-31-14-7-3-12(4-8-14)10-22-16(24)20-18(26)28-22/h1-8H,9-10H2,(H,19,23,25)(H,20,24,26)
InChIKeyHSHNVNQKNZHHGV-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.40
Rot. Bonds8

About 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 19038434) has the molecular formula C18H14N4O7S2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID19038434
Molecular FormulaC18H14N4O7S2
Molecular Weight462.47 g/mol
Exact Mass462.03
IUPAC Name2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(SOSc3ccc(Cn4oc(=O)[nH]c4=O)cc3)cc2)o1
InChIInChI=1S/C18H14N4O7S2/c23-15-19-17(25)27-21(15)9-11-1-5-13(6-2-11)30-29-31-14-7-3-12(4-8-14)10-22-16(24)20-18(26)28-22/h1-8H,9-10H2,(H,19,23,25)(H,20,24,26)
InChIKeyHSHNVNQKNZHHGV-UHFFFAOYSA-N
XLogP1.40
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 19038434) is 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is O=c1[nH]c(=O)n(Cc2ccc(SOSc3ccc(Cn4oc(=O)[nH]c4=O)cc3)cc2)o1.
What is the InChIKey of 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is HSHNVNQKNZHHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7S2/c23-15-19-17(25)27-21(15)9-11-1-5-13(6-2-11)30-29-31-14-7-3-12(4-8-14)10-22-16(24)20-18(26)28-22/h1-8H,9-10H2,(H,19,23,25)(H,20,24,26).
What are the key properties of 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 462.47 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenyl]sulfanyloxysulfanylphenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 19038434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).