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

C23H15BrN2O4S — CID 2275772

IUPAC(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1
InChIInChI=1S/C23H15BrN2O4S/c1-13(27)14-2-4-15(5-3-14)20-11-10-18(30-20)12-19-21(28)25-23(31)26(22(19)29)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,25,28,31)/b19-12+
InChIKeyMBRWSHBRZOJBAJ-XDHOZWIPSA-N
MW495.35 g/mol
LogP4.74
Rot. Bonds4

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

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2275772) has the molecular formula C23H15BrN2O4S and a molecular weight of 495.35 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2275772
Molecular FormulaC23H15BrN2O4S
Molecular Weight495.35 g/mol
Exact Mass493.99
IUPAC Name(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1
InChIInChI=1S/C23H15BrN2O4S/c1-13(27)14-2-4-15(5-3-14)20-11-10-18(30-20)12-19-21(28)25-23(31)26(22(19)29)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,25,28,31)/b19-12+
InChIKeyMBRWSHBRZOJBAJ-XDHOZWIPSA-N
XLogP4.74
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2275772) is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1.
What is the InChIKey of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MBRWSHBRZOJBAJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H15BrN2O4S/c1-13(27)14-2-4-15(5-3-14)20-11-10-18(30-20)12-19-21(28)25-23(31)26(22(19)29)17-8-6-16(24)7-9-17/h2-12H,1H3,(H,25,28,31)/b19-12+.
What are the key properties of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 495.35 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2275772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).