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

C20H17IN2O4S — CID 126016856

IUPAC(5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1O
InChIInChI=1S/C20H17IN2O4S/c1-10-4-11(2)6-13(5-10)23-19(26)14(18(25)22-20(23)28)7-12-8-15(21)17(24)16(9-12)27-3/h4-9,24H,1-3H3,(H,22,25,28)/b14-7+
InChIKeyBLEZDWYWPPCLNA-VGOFMYFVSA-N
MW508.34 g/mol
LogP3.45
Rot. Bonds3

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

(5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126016856) has the molecular formula C20H17IN2O4S and a molecular weight of 508.34 g/mol. Its IUPAC name is (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126016856
Molecular FormulaC20H17IN2O4S
Molecular Weight508.34 g/mol
Exact Mass508.00
IUPAC Name(5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1O
InChIInChI=1S/C20H17IN2O4S/c1-10-4-11(2)6-13(5-10)23-19(26)14(18(25)22-20(23)28)7-12-8-15(21)17(24)16(9-12)27-3/h4-9,24H,1-3H3,(H,22,25,28)/b14-7+
InChIKeyBLEZDWYWPPCLNA-VGOFMYFVSA-N
XLogP3.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631
3-[5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6846525
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6757844
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6794654
1-(4-fluorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6795432
(5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016720
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254455
(5E)-1-(4-bromophenyl)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99654332
1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 1330059
1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358663
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126016856) is (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1O.
What is the InChIKey of (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BLEZDWYWPPCLNA-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H17IN2O4S/c1-10-4-11(2)6-13(5-10)23-19(26)14(18(25)22-20(23)28)7-12-8-15(21)17(24)16(9-12)27-3/h4-9,24H,1-3H3,(H,22,25,28)/b14-7+.
What are the key properties of (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 508.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126016856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).