5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H11Br2ClN2O3S — CID 126056204

IUPAC5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C18H11Br2ClN2O3S/c19-11-5-10(6-12-16(24)22-18(27)23-17(12)25)15(13(20)7-11)26-8-9-3-1-2-4-14(9)21/h1-7H,8H2,(H2,22,23,24,25,27)
InChIKeyYSISODSDJCJXEU-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.36
Rot. Bonds4

About 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126056204) has the molecular formula C18H11Br2ClN2O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126056204
Molecular FormulaC18H11Br2ClN2O3S
Molecular Weight530.63 g/mol
Exact Mass527.85
IUPAC Name5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C18H11Br2ClN2O3S/c19-11-5-10(6-12-16(24)22-18(27)23-17(12)25)15(13(20)7-11)26-8-9-3-1-2-4-14(9)21/h1-7H,8H2,(H2,22,23,24,25,27)
InChIKeyYSISODSDJCJXEU-UHFFFAOYSA-N
XLogP4.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
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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Related Compounds

5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126047615
5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126048077
(5E)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054248
(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055047
5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126049010
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242
5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124529919
(5Z)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074500
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1491971
5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126056370
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601790
(5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126064457

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126056204) is 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YSISODSDJCJXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2ClN2O3S/c19-11-5-10(6-12-16(24)22-18(27)23-17(12)25)15(13(20)7-11)26-8-9-3-1-2-4-14(9)21/h1-7H,8H2,(H2,22,23,24,25,27).
What are the key properties of 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 530.63 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126056204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).