(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17BrN2O4S — CID 126239787

IUPAC(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c1OC
InChIInChI=1S/C20H17BrN2O4S/c1-11-6-4-5-7-15(11)23-19(25)14(18(24)22-20(23)28)9-12-8-13(21)10-16(26-2)17(12)27-3/h4-10H,1-3H3,(H,22,24,28)/b14-9+
InChIKeyTUGWQJYNZZKENQ-NTEUORMPSA-N
MW461.34 g/mol
LogP3.61
Rot. Bonds4

About (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126239787) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126239787
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c1OC
InChIInChI=1S/C20H17BrN2O4S/c1-11-6-4-5-7-15(11)23-19(25)14(18(24)22-20(23)28)9-12-8-13(21)10-16(26-2)17(12)27-3/h4-10H,1-3H3,(H,22,24,28)/b14-9+
InChIKeyTUGWQJYNZZKENQ-NTEUORMPSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.61
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91485500
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126247656
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020309
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126145896
(5E)-1-(2,3-dimethylphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126146578
(5E)-1-(2-methoxyphenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126177948
(5E)-5-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227321
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377676
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126395154

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126239787) is (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c1OC.
What is the InChIKey of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is TUGWQJYNZZKENQ-NTEUORMPSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-11-6-4-5-7-15(11)23-19(25)14(18(24)22-20(23)28)9-12-8-13(21)10-16(26-2)17(12)27-3/h4-10H,1-3H3,(H,22,24,28)/b14-9+.
What are the key properties of (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 461.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126239787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).