5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H18Br2N2O3S — CID 124529900

IUPAC5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cc(Br)cc(Br)c3O)C(=O)N(c3ccc(C)cc3)C2=S)cc1
InChIInChI=1S/C25H18Br2N2O3S/c1-14-3-7-18(8-4-14)28-23(31)20(12-16-11-17(26)13-21(27)22(16)30)24(32)29(25(28)33)19-9-5-15(2)6-10-19/h3-13,30H,1-2H3
InChIKeyZIYUPWVDSCANEQ-UHFFFAOYSA-N
MW586.31 g/mol
LogP6.28
Rot. Bonds3

About 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124529900) has the molecular formula C25H18Br2N2O3S and a molecular weight of 586.31 g/mol. Its IUPAC name is 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID124529900
Molecular FormulaC25H18Br2N2O3S
Molecular Weight586.31 g/mol
Exact Mass583.94
IUPAC Name5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cc(Br)cc(Br)c3O)C(=O)N(c3ccc(C)cc3)C2=S)cc1
InChIInChI=1S/C25H18Br2N2O3S/c1-14-3-7-18(8-4-14)28-23(31)20(12-16-11-17(26)13-21(27)22(16)30)24(32)29(25(28)33)19-9-5-15(2)6-10-19/h3-13,30H,1-2H3
InChIKeyZIYUPWVDSCANEQ-UHFFFAOYSA-N
XLogP6.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.31
LogP ≤ 56.28
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 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124529900) is 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3cc(Br)cc(Br)c3O)C(=O)N(c3ccc(C)cc3)C2=S)cc1.
What is the InChIKey of 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZIYUPWVDSCANEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2N2O3S/c1-14-3-7-18(8-4-14)28-23(31)20(12-16-11-17(26)13-21(27)22(16)30)24(32)29(25(28)33)19-9-5-15(2)6-10-19/h3-13,30H,1-2H3.
What are the key properties of 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 586.31 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124529900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).