5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H6BrIN2O3S — CID 50885292

IUPAC5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(I)cc(Br)c1O
InChIInChI=1S/C11H6BrIN2O3S/c12-7-3-5(13)1-4(8(7)16)2-6-9(17)14-11(19)15-10(6)18/h1-3,16H,(H2,14,15,17,18,19)
InChIKeyPDNJJFZDQDOTPU-UHFFFAOYSA-N
MW453.06 g/mol
LogP1.67
Rot. Bonds1

About 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50885292) has the molecular formula C11H6BrIN2O3S and a molecular weight of 453.06 g/mol. Its IUPAC name is 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50885292
Molecular FormulaC11H6BrIN2O3S
Molecular Weight453.06 g/mol
Exact Mass451.83
IUPAC Name5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(I)cc(Br)c1O
InChIInChI=1S/C11H6BrIN2O3S/c12-7-3-5(13)1-4(8(7)16)2-6-9(17)14-11(19)15-10(6)18/h1-3,16H,(H2,14,15,17,18,19)
InChIKeyPDNJJFZDQDOTPU-UHFFFAOYSA-N
XLogP1.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.06
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5446325
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2880632
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680442
5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3752635
(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680507
5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867662
5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57154129
5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126048077
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57099549
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872597
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 94845379

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50885292) is 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc(I)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PDNJJFZDQDOTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrIN2O3S/c12-7-3-5(13)1-4(8(7)16)2-6-9(17)14-11(19)15-10(6)18/h1-3,16H,(H2,14,15,17,18,19).
What are the key properties of 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 453.06 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50885292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).