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

C18H15FN2O3S — CID 1319707

IUPAC(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1
InChIInChI=1S/C18H15FN2O3S/c1-11-2-7-14(25-11)10-15-16(22)20-18(24)21(17(15)23)9-8-12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,20,22,24)/b15-10+
InChIKeyOQQCEJZJBGRXMD-XNTDXEJSSA-N
MW358.39 g/mol
LogP2.90
Rot. Bonds4

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

(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1319707) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1319707
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1
InChIInChI=1S/C18H15FN2O3S/c1-11-2-7-14(25-11)10-15-16(22)20-18(24)21(17(15)23)9-8-12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,20,22,24)/b15-10+
InChIKeyOQQCEJZJBGRXMD-XNTDXEJSSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.90
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-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1319707) is (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1.
What is the InChIKey of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OQQCEJZJBGRXMD-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-11-2-7-14(25-11)10-15-16(22)20-18(24)21(17(15)23)9-8-12-3-5-13(19)6-4-12/h2-7,10H,8-9H2,1H3,(H,20,22,24)/b15-10+.
What are the key properties of (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 358.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(4-fluorophenyl)ethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1319707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).