(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H18BrN3O2S — CID 126025409

IUPAC(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(Br)c3)C(=O)NC2=S)cc1C
InChIInChI=1S/C23H18BrN3O2S/c1-14-8-9-19(11-15(14)2)27-22(29)20(21(28)25-23(27)30)13-18-7-4-10-26(18)17-6-3-5-16(24)12-17/h3-13H,1-2H3,(H,25,28,30)/b20-13+
InChIKeyZKXIIGIOQLRKKP-DEDYPNTBSA-N
MW480.39 g/mol
LogP4.69
Rot. Bonds3

About (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126025409) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126025409
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(Br)c3)C(=O)NC2=S)cc1C
InChIInChI=1S/C23H18BrN3O2S/c1-14-8-9-19(11-15(14)2)27-22(29)20(21(28)25-23(27)30)13-18-7-4-10-26(18)17-6-3-5-16(24)12-17/h3-13H,1-2H3,(H,25,28,30)/b20-13+
InChIKeyZKXIIGIOQLRKKP-DEDYPNTBSA-N
XLogP4.69
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.69
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251810
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255430
1-(4-bromo-2-methylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2897446
(5E)-1-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2301379
(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255239
5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126019330
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027012
3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1018730
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028336
1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 3483125
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226996

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126025409) is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(Br)c3)C(=O)NC2=S)cc1C.
What is the InChIKey of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZKXIIGIOQLRKKP-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c1-14-8-9-19(11-15(14)2)27-22(29)20(21(28)25-23(27)30)13-18-7-4-10-26(18)17-6-3-5-16(24)12-17/h3-13H,1-2H3,(H,25,28,30)/b20-13+.
What are the key properties of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 480.39 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126025409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).