(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C15H8BrClN2O3S — CID 2267004

IUPAC(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Br)s1
InChIInChI=1S/C15H8BrClN2O3S/c16-12-6-5-10(23-12)7-11-13(20)18-15(22)19(14(11)21)9-3-1-8(17)2-4-9/h1-7H,(H,18,20,22)/b11-7+
InChIKeyUWXUHQLNUBWDLF-YRNVUSSQSA-N
MW411.66 g/mol
LogP3.83
Rot. Bonds2

About (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2267004) has the molecular formula C15H8BrClN2O3S and a molecular weight of 411.66 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2267004
Molecular FormulaC15H8BrClN2O3S
Molecular Weight411.66 g/mol
Exact Mass409.91
IUPAC Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Br)s1
InChIInChI=1S/C15H8BrClN2O3S/c16-12-6-5-10(23-12)7-11-13(20)18-15(22)19(14(11)21)9-3-1-8(17)2-4-9/h1-7H,(H,18,20,22)/b11-7+
InChIKeyUWXUHQLNUBWDLF-YRNVUSSQSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 53.83
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'}

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Related Compounds

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201817
1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323619
1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353329
5-[(2-bromophenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2884126
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6532773
5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4177444
1-(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 879136
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6708495
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 2267004) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Br)s1.
What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UWXUHQLNUBWDLF-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H8BrClN2O3S/c16-12-6-5-10(23-12)7-11-13(20)18-15(22)19(14(11)21)9-3-1-8(17)2-4-9/h1-7H,(H,18,20,22)/b11-7+.
What are the key properties of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 411.66 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2267004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).