(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H19ClN2O4S — CID 6527185

IUPAC(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1OC
InChIInChI=1S/C21H19ClN2O4S/c1-11-5-6-12(2)16(7-11)24-20(26)14(19(25)23-21(24)29)8-13-9-15(22)18(28-4)17(10-13)27-3/h5-10H,1-4H3,(H,23,25,29)/b14-8+
InChIKeyXZYPNJXZZIHXMH-RIYZIHGNSA-N
MW430.91 g/mol
LogP3.81
Rot. Bonds4

About (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6527185) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6527185
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1OC
InChIInChI=1S/C21H19ClN2O4S/c1-11-5-6-12(2)16(7-11)24-20(26)14(19(25)23-21(24)29)8-13-9-15(22)18(28-4)17(10-13)27-3/h5-10H,1-4H3,(H,23,25,29)/b14-8+
InChIKeyXZYPNJXZZIHXMH-RIYZIHGNSA-N
XLogP3.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.81
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': '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-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255745
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3437084
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254333
(5E)-1-(2,5-dimethylphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 126251331
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255128
(5E)-1-(2-methoxyphenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126177948
(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240576
(5E)-1-(2,4-dimethylphenyl)-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6520146
(5E)-1-(2,5-dimethylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239680
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2585725

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6527185) is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1OC.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XZYPNJXZZIHXMH-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-11-5-6-12(2)16(7-11)24-20(26)14(19(25)23-21(24)29)8-13-9-15(22)18(28-4)17(10-13)27-3/h5-10H,1-4H3,(H,23,25,29)/b14-8+.
What are the key properties of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 430.91 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6527185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).