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

C16H11FN2O3S — CID 7333845

IUPAC(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S
InChIInChI=1S/C16H11FN2O3S/c1-19-15(21)12(14(20)18-16(19)23)8-11-5-6-13(22-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,20,23)/b12-8+
InChIKeyICLURKDTEGVYQY-XYOKQWHBSA-N
MW330.34 g/mol
LogP2.34
Rot. Bonds2

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

(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7333845) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7333845
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S
InChIInChI=1S/C16H11FN2O3S/c1-19-15(21)12(14(20)18-16(19)23)8-11-5-6-13(22-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,20,23)/b12-8+
InChIKeyICLURKDTEGVYQY-XYOKQWHBSA-N
XLogP2.34
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7333845) is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ICLURKDTEGVYQY-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c1-19-15(21)12(14(20)18-16(19)23)8-11-5-6-13(22-11)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,18,20,23)/b12-8+.
What are the key properties of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 330.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7333845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).