(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H22Cl2N2O4S — CID 126019056

IUPAC(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C23H22Cl2N2O4S/c1-4-26-21(28)17(22(29)27(23(26)32)16-9-7-15(24)8-10-16)11-14-12-18(25)20(31-6-3)19(13-14)30-5-2/h7-13H,4-6H2,1-3H3/b17-11+
InChIKeyKGDIOULSKXMMOM-GZTJUZNOSA-N
MW493.41 g/mol
LogP5.35
Rot. Bonds7

About (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126019056) has the molecular formula C23H22Cl2N2O4S and a molecular weight of 493.41 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126019056
Molecular FormulaC23H22Cl2N2O4S
Molecular Weight493.41 g/mol
Exact Mass492.07
IUPAC Name(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C23H22Cl2N2O4S/c1-4-26-21(28)17(22(29)27(23(26)32)16-9-7-15(24)8-10-16)11-14-12-18(25)20(31-6-3)19(13-14)30-5-2/h7-13H,4-6H2,1-3H3/b17-11+
InChIKeyKGDIOULSKXMMOM-GZTJUZNOSA-N
XLogP5.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
(4E)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 98454902
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196639
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237163
1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1306776
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2173848
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 98211449
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258028
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251789
(5E)-1-(4-chlorophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024209
(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338587
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6020450

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126019056) is (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KGDIOULSKXMMOM-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S/c1-4-26-21(28)17(22(29)27(23(26)32)16-9-7-15(24)8-10-16)11-14-12-18(25)20(31-6-3)19(13-14)30-5-2/h7-13H,4-6H2,1-3H3/b17-11+.
What are the key properties of (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 493.41 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126019056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).