(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H11FN2O3S — CID 5291613

IUPAC(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)s1
InChIInChI=1S/C16H11FN2O3S/c1-9-6-7-10(23-9)8-11-14(20)18-16(22)19(15(11)21)13-5-3-2-4-12(13)17/h2-8H,1H3,(H,18,20,22)/b11-8+
InChIKeyKBIIPVNYIYXFOH-DHZHZOJOSA-N
MW330.34 g/mol
LogP2.86
Rot. Bonds2

About (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5291613) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5291613
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)s1
InChIInChI=1S/C16H11FN2O3S/c1-9-6-7-10(23-9)8-11-14(20)18-16(22)19(15(11)21)13-5-3-2-4-12(13)17/h2-8H,1H3,(H,18,20,22)/b11-8+
InChIKeyKBIIPVNYIYXFOH-DHZHZOJOSA-N
XLogP2.86
TPSA66.48 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 ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5291613) is (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)s1.
What is the InChIKey of (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KBIIPVNYIYXFOH-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c1-9-6-7-10(23-9)8-11-14(20)18-16(22)19(15(11)21)13-5-3-2-4-12(13)17/h2-8H,1H3,(H,18,20,22)/b11-8+.
What are the key properties of (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 330.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5291613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).