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

C18H12BrClN2O4S — CID 6817176

IUPAC5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(Br)cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1O
InChIInChI=1S/C18H12BrClN2O4S/c1-26-14-8-10(19)6-9(15(14)23)7-13-16(24)21-18(27)22(17(13)25)12-4-2-11(20)3-5-12/h2-8,23H,1H3,(H,21,24,27)
InChIKeyLLYCZPPUEXWITN-UHFFFAOYSA-N
MW467.73 g/mol
LogP3.65
Rot. Bonds3

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

5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6817176) has the molecular formula C18H12BrClN2O4S and a molecular weight of 467.73 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6817176
Molecular FormulaC18H12BrClN2O4S
Molecular Weight467.73 g/mol
Exact Mass465.94
IUPAC Name5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(Br)cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1O
InChIInChI=1S/C18H12BrClN2O4S/c1-26-14-8-10(19)6-9(15(14)23)7-13-16(24)21-18(27)22(17(13)25)12-4-2-11(20)3-5-12/h2-8,23H,1H3,(H,21,24,27)
InChIKeyLLYCZPPUEXWITN-UHFFFAOYSA-N
XLogP3.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.73
LogP ≤ 53.65
H-Bond Donors ≤ 52
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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Related Compounds

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861348
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6615696
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91485500
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 94845379
1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91070679
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5446325
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
1-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2894238
1-(4-fluorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6795432
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254455

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6817176) is 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(Br)cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1O.
What is the InChIKey of 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LLYCZPPUEXWITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O4S/c1-26-14-8-10(19)6-9(15(14)23)7-13-16(24)21-18(27)22(17(13)25)12-4-2-11(20)3-5-12/h2-8,23H,1H3,(H,21,24,27).
What are the key properties of 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 467.73 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6817176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).