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

C22H20ClIN2O4S — CID 126110127

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC
InChIInChI=1S/C22H20ClIN2O4S/c1-4-29-18-11-13(10-16(24)19(18)30-5-2)9-14-20(27)25-22(31)26(21(14)28)17-8-6-7-15(23)12(17)3/h6-11H,4-5H2,1-3H3,(H,25,27,31)/b14-9+
InChIKeyYYAZOWZDEIOZJL-NTEUORMPSA-N
MW570.84 g/mol
LogP4.88
Rot. Bonds6

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126110127) has the molecular formula C22H20ClIN2O4S and a molecular weight of 570.84 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126110127
Molecular FormulaC22H20ClIN2O4S
Molecular Weight570.84 g/mol
Exact Mass569.99
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC
InChIInChI=1S/C22H20ClIN2O4S/c1-4-29-18-11-13(10-16(24)19(18)30-5-2)9-14-20(27)25-22(31)26(21(14)28)17-8-6-7-15(23)12(17)3/h6-11H,4-5H2,1-3H3,(H,25,27,31)/b14-9+
InChIKeyYYAZOWZDEIOZJL-NTEUORMPSA-N
XLogP4.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.84
LogP ≤ 54.88
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': '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-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113737
(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240576
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245455
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126076575
(5E)-1-(2,4-dichlorophenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356665
(5Z)-1-(2,4-dichlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2256986
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-chlorophenyl)acetamide
CID 126267701
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126254786
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601435
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532917
1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861156
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126110127) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YYAZOWZDEIOZJL-NTEUORMPSA-N. The full InChI is InChI=1S/C22H20ClIN2O4S/c1-4-29-18-11-13(10-16(24)19(18)30-5-2)9-14-20(27)25-22(31)26(21(14)28)17-8-6-7-15(23)12(17)3/h6-11H,4-5H2,1-3H3,(H,25,27,31)/b14-9+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 570.84 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126110127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).