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

C21H12ClFN2O3S — CID 1114711

IUPAC(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H12ClFN2O3S/c22-13-3-1-12(2-4-13)18-10-9-16(28-18)11-17-19(26)24-21(29)25(20(17)27)15-7-5-14(23)6-8-15/h1-11H,(H,24,26,29)/b17-11+
InChIKeyQUUZEPZSWHOPJD-GZTJUZNOSA-N
MW426.86 g/mol
LogP4.57
Rot. Bonds3

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

(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1114711) has the molecular formula C21H12ClFN2O3S and a molecular weight of 426.86 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1114711
Molecular FormulaC21H12ClFN2O3S
Molecular Weight426.86 g/mol
Exact Mass426.02
IUPAC Name(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H12ClFN2O3S/c22-13-3-1-12(2-4-13)18-10-9-16(28-18)11-17-19(26)24-21(29)25(20(17)27)15-7-5-14(23)6-8-15/h1-11H,(H,24,26,29)/b17-11+
InChIKeyQUUZEPZSWHOPJD-GZTJUZNOSA-N
XLogP4.57
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
4-[5-[(Z)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1362314
(5E)-1-(4-chlorophenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680429
2-chloro-4-[5-[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 171983122
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288554
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907
(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236998
(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-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
(5Z)-1-(4-fluorophenyl)-5-[[5-[3-(methylamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 143088601
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239950
1-(3-ethoxyphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348866

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1114711) is (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QUUZEPZSWHOPJD-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H12ClFN2O3S/c22-13-3-1-12(2-4-13)18-10-9-16(28-18)11-17-19(26)24-21(29)25(20(17)27)15-7-5-14(23)6-8-15/h1-11H,(H,24,26,29)/b17-11+.
What are the key properties of (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 426.86 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1114711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).