2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione

C12H5F3N4O4S2 — CID 21234037

IUPAC2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2nnc(C(F)(F)F)o2)o1
InChIInChI=1S/C12H5F3N4O4S2/c13-12(14,15)9-18-19-11(23-9)25-6-2-1-4(22-6)3-5-7(20)16-10(24)17-8(5)21/h1-3H,(H2,16,17,20,21,24)
InChIKeyKVURZCAYFNNMEZ-UHFFFAOYSA-N
MW390.32 g/mol
LogP1.75
Rot. Bonds3

About 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione

2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 21234037) has the molecular formula C12H5F3N4O4S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione
PubChem CID21234037
Molecular FormulaC12H5F3N4O4S2
Molecular Weight390.32 g/mol
Exact Mass389.97
IUPAC Name2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2nnc(C(F)(F)F)o2)o1
InChIInChI=1S/C12H5F3N4O4S2/c13-12(14,15)9-18-19-11(23-9)25-6-2-1-4(22-6)3-5-7(20)16-10(24)17-8(5)21/h1-3H,(H2,16,17,20,21,24)
InChIKeyKVURZCAYFNNMEZ-UHFFFAOYSA-N
XLogP1.75
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5Z)-2-phenylimino-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135810675
5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46254802
5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 14366971
5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46254801
5-[[5-(3-aminophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389287
5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59122719
5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66554114
5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126153916
sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate
CID 23676672
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 4108905
(5Z)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 10150584

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione (CID 21234037) is 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2nnc(C(F)(F)F)o2)o1.
What is the InChIKey of 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is KVURZCAYFNNMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N4O4S2/c13-12(14,15)9-18-19-11(23-9)25-6-2-1-4(22-6)3-5-7(20)16-10(24)17-8(5)21/h1-3H,(H2,16,17,20,21,24).
What are the key properties of 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione?
2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 390.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21234037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).