(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H12FN3O5S — CID 1312884

IUPAC(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H12FN3O5S/c22-12-5-7-13(8-6-12)24-20(27)16(19(26)23-21(24)31)11-14-9-10-18(30-14)15-3-1-2-4-17(15)25(28)29/h1-11H,(H,23,26,31)/b16-11-
InChIKeyKKGYKUNXNSOSKX-WJDWOHSUSA-N
MW437.41 g/mol
LogP3.83
Rot. Bonds4

About (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1312884) has the molecular formula C21H12FN3O5S and a molecular weight of 437.41 g/mol. Its IUPAC name is (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1312884
Molecular FormulaC21H12FN3O5S
Molecular Weight437.41 g/mol
Exact Mass437.05
IUPAC Name(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H12FN3O5S/c22-12-5-7-13(8-6-12)24-20(27)16(19(26)23-21(24)31)11-14-9-10-18(30-14)15-3-1-2-4-17(15)25(28)29/h1-11H,(H,23,26,31)/b16-11-
InChIKeyKKGYKUNXNSOSKX-WJDWOHSUSA-N
XLogP3.83
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288554
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 34258040
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114703
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2170125
1-(4-fluorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1313290
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372
(5Z)-3-(2-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510248
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114711
(5E)-5-[[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126384516
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98114740
(5Z)-1-(4-fluorophenyl)-5-[[5-[3-(methylamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 143088601

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1312884) is (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KKGYKUNXNSOSKX-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H12FN3O5S/c22-12-5-7-13(8-6-12)24-20(27)16(19(26)23-21(24)31)11-14-9-10-18(30-14)15-3-1-2-4-17(15)25(28)29/h1-11H,(H,23,26,31)/b16-11-.
What are the key properties of (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 437.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1312884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).