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

C20H19BrN4O3S — CID 1227645

IUPAC(5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1CCN(c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)CC1
InChIInChI=1S/C20H19BrN4O3S/c1-23-7-9-24(10-8-23)17-6-5-15(28-17)12-16-18(26)22-20(29)25(19(16)27)14-4-2-3-13(21)11-14/h2-6,11-12H,7-10H2,1H3,(H,22,26,29)/b16-12+
InChIKeyRGVFYEVIFFEMKB-FOWTUZBSSA-N
MW475.37 g/mol
LogP2.63
Rot. Bonds3

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

(5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1227645) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1227645
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name(5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1CCN(c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)CC1
InChIInChI=1S/C20H19BrN4O3S/c1-23-7-9-24(10-8-23)17-6-5-15(28-17)12-16-18(26)22-20(29)25(19(16)27)14-4-2-3-13(21)11-14/h2-6,11-12H,7-10H2,1H3,(H,22,26,29)/b16-12+
InChIKeyRGVFYEVIFFEMKB-FOWTUZBSSA-N
XLogP2.63
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.63
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1227645) is (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1CCN(c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)CC1.
What is the InChIKey of (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RGVFYEVIFFEMKB-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-23-7-9-24(10-8-23)17-6-5-15(28-17)12-16-18(26)22-20(29)25(19(16)27)14-4-2-3-13(21)11-14/h2-6,11-12H,7-10H2,1H3,(H,22,26,29)/b16-12+.
What are the key properties of (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 475.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-bromophenyl)-5-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1227645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).