(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H14ClIN2O3S — CID 126076575

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc1I
InChIInChI=1S/C19H14ClIN2O3S/c1-10-13(20)4-3-5-15(10)23-18(25)12(17(24)22-19(23)27)8-11-6-7-16(26-2)14(21)9-11/h3-9H,1-2H3,(H,22,24,27)/b12-8+
InChIKeyXZZAEEOMCHLMBS-XYOKQWHBSA-N
MW512.76 g/mol
LogP4.09
Rot. Bonds3

About (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126076575) has the molecular formula C19H14ClIN2O3S and a molecular weight of 512.76 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126076575
Molecular FormulaC19H14ClIN2O3S
Molecular Weight512.76 g/mol
Exact Mass511.95
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc1I
InChIInChI=1S/C19H14ClIN2O3S/c1-10-13(20)4-3-5-15(10)23-18(25)12(17(24)22-19(23)27)8-11-6-7-16(26-2)14(21)9-11/h3-9H,1-2H3,(H,22,24,27)/b12-8+
InChIKeyXZZAEEOMCHLMBS-XYOKQWHBSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.76
LogP ≤ 54.09
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': 'iodine', '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)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126235957
(5Z)-1-(3-chloro-2-methylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2190811
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110127
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100605
(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344229
(5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1331558
3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3579926
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152696
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112392
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126076575) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc1I.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XZZAEEOMCHLMBS-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H14ClIN2O3S/c1-10-13(20)4-3-5-15(10)23-18(25)12(17(24)22-19(23)27)8-11-6-7-16(26-2)14(21)9-11/h3-9H,1-2H3,(H,22,24,27)/b12-8+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 512.76 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126076575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).