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

C18H13BrN2O4S — CID 6615696

IUPAC5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3O)C(=O)NC2=S)cc1
InChIInChI=1S/C18H13BrN2O4S/c1-25-13-5-3-12(4-6-13)21-17(24)14(16(23)20-18(21)26)9-10-8-11(19)2-7-15(10)22/h2-9,22H,1H3,(H,20,23,26)
InChIKeyZNVAEOCWTMOCSP-UHFFFAOYSA-N
MW433.28 g/mol
LogP2.99
Rot. Bonds3

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

5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6615696) has the molecular formula C18H13BrN2O4S and a molecular weight of 433.28 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6615696
Molecular FormulaC18H13BrN2O4S
Molecular Weight433.28 g/mol
Exact Mass431.98
IUPAC Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3O)C(=O)NC2=S)cc1
InChIInChI=1S/C18H13BrN2O4S/c1-25-13-5-3-12(4-6-13)21-17(24)14(16(23)20-18(21)26)9-10-8-11(19)2-7-15(10)22/h2-9,22H,1H3,(H,20,23,26)
InChIKeyZNVAEOCWTMOCSP-UHFFFAOYSA-N
XLogP2.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 52.99
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

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
1-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2894238
(5Z)-1-(4-bromophenyl)-5-[(7-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59122721
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6817176
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751
1-(4-methoxyphenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 2891079
5-[(2-hydroxy-5-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91433726
5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91485500
(5E)-1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258590
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6615696) is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3O)C(=O)NC2=S)cc1.
What is the InChIKey of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZNVAEOCWTMOCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S/c1-25-13-5-3-12(4-6-13)21-17(24)14(16(23)20-18(21)26)9-10-8-11(19)2-7-15(10)22/h2-9,22H,1H3,(H,20,23,26).
What are the key properties of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 433.28 g/mol, XLogP of 2.99, 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-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6615696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).