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

C18H12Cl2N2O4S — CID 1344229

IUPAC(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1O
InChIInChI=1S/C18H12Cl2N2O4S/c1-26-14-6-5-9(8-13(14)23)7-10-16(24)21-18(27)22(17(10)25)12-4-2-3-11(19)15(12)20/h2-8,23H,1H3,(H,21,24,27)/b10-7+
InChIKeyIFVABRNXQNWUAS-JXMROGBWSA-N
MW423.28 g/mol
LogP3.54
Rot. Bonds3

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

(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1344229) has the molecular formula C18H12Cl2N2O4S and a molecular weight of 423.28 g/mol. Its IUPAC name is (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1344229
Molecular FormulaC18H12Cl2N2O4S
Molecular Weight423.28 g/mol
Exact Mass421.99
IUPAC Name(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1O
InChIInChI=1S/C18H12Cl2N2O4S/c1-26-14-6-5-9(8-13(14)23)7-10-16(24)21-18(27)22(17(10)25)12-4-2-3-11(19)15(12)20/h2-8,23H,1H3,(H,21,24,27)/b10-7+
InChIKeyIFVABRNXQNWUAS-JXMROGBWSA-N
XLogP3.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5350057
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180201
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126076575
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223
1-(2,3-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347170
(5Z)-1-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180149
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349229
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2849948
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1344229) is (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1O.
What is the InChIKey of (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IFVABRNXQNWUAS-JXMROGBWSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S/c1-26-14-6-5-9(8-13(14)23)7-10-16(24)21-18(27)22(17(10)25)12-4-2-3-11(19)15(12)20/h2-8,23H,1H3,(H,21,24,27)/b10-7+.
What are the key properties of (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 423.28 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,3-dichlorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1344229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).