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

C18H12FIN2O3S — CID 1331558

IUPAC(5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1I
InChIInChI=1S/C18H12FIN2O3S/c1-25-15-6-5-10(8-14(15)20)7-13-16(23)21-18(26)22(17(13)24)12-4-2-3-11(19)9-12/h2-9H,1H3,(H,21,23,26)/b13-7+
InChIKeyHXOFPHJOGUPQGR-NTUHNPAUSA-N
MW482.27 g/mol
LogP3.27
Rot. Bonds3

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

(5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1331558) has the molecular formula C18H12FIN2O3S and a molecular weight of 482.27 g/mol. Its IUPAC name is (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1331558
Molecular FormulaC18H12FIN2O3S
Molecular Weight482.27 g/mol
Exact Mass481.96
IUPAC Name(5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1I
InChIInChI=1S/C18H12FIN2O3S/c1-25-15-6-5-10(8-14(15)20)7-13-16(23)21-18(26)22(17(13)24)12-4-2-3-11(19)9-12/h2-9H,1H3,(H,21,23,26)/b13-7+
InChIKeyHXOFPHJOGUPQGR-NTUHNPAUSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 53.27
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)-5-[(3-chloro-4-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6216386
3-[5-[(3-iodo-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3579926
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126235957
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028299
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126076575
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028526
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180201
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6821678
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173
3-[5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6846525
(5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532795
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126255163

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1331558) is (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1I.
What is the InChIKey of (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HXOFPHJOGUPQGR-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H12FIN2O3S/c1-25-15-6-5-10(8-14(15)20)7-13-16(23)21-18(26)22(17(13)24)12-4-2-3-11(19)9-12/h2-9H,1H3,(H,21,23,26)/b13-7+.
What are the key properties of (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 482.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-fluorophenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1331558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).