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

C16H11BrN2O4S — CID 2201817

IUPAC(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Br)s3)C2=O)cc1
InChIInChI=1S/C16H11BrN2O4S/c1-23-10-4-2-9(3-5-10)19-15(21)12(14(20)18-16(19)22)8-11-6-7-13(17)24-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyGNUDFTVTNFALDF-XYOKQWHBSA-N
MW407.25 g/mol
LogP3.19
Rot. Bonds3

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

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2201817) has the molecular formula C16H11BrN2O4S and a molecular weight of 407.25 g/mol. Its IUPAC name is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2201817
Molecular FormulaC16H11BrN2O4S
Molecular Weight407.25 g/mol
Exact Mass405.96
IUPAC Name(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Br)s3)C2=O)cc1
InChIInChI=1S/C16H11BrN2O4S/c1-23-10-4-2-9(3-5-10)19-15(21)12(14(20)18-16(19)22)8-11-6-7-13(17)24-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyGNUDFTVTNFALDF-XYOKQWHBSA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
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'}

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Related Compounds

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267004
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6532773
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323619
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107
(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201824
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1353230
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
(5Z)-1-(4-chlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50858071

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 2201817) is (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(Br)s3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GNUDFTVTNFALDF-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11BrN2O4S/c1-23-10-4-2-9(3-5-10)19-15(21)12(14(20)18-16(19)22)8-11-6-7-13(17)24-11/h2-8H,1H3,(H,18,20,22)/b12-8+.
What are the key properties of (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 407.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2201817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).