(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H22ClN3O3S — CID 126112392

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C23H22ClN3O3S/c1-14-12-16(6-7-19(14)26-8-10-30-11-9-26)13-17-21(28)25-23(31)27(22(17)29)20-5-3-4-18(24)15(20)2/h3-7,12-13H,8-11H2,1-2H3,(H,25,28,31)/b17-13+
InChIKeyLXQRBWBEYHNVNY-GHRIWEEISA-N
MW455.97 g/mol
LogP3.62
Rot. Bonds3

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126112392) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126112392
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C23H22ClN3O3S/c1-14-12-16(6-7-19(14)26-8-10-30-11-9-26)13-17-21(28)25-23(31)27(22(17)29)20-5-3-4-18(24)15(20)2/h3-7,12-13H,8-11H2,1-2H3,(H,25,28,31)/b17-13+
InChIKeyLXQRBWBEYHNVNY-GHRIWEEISA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.62
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': 'anil_di_alk_B(251)', '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-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)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-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126244779
(5E)-1-(2,3-dichlorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114223
(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126073949
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126076575
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349229
(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126399758
(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106867
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102791
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107236
1-(2,3-dichlorophenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348210
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126112392) is (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)ccc1N1CCOCC1.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LXQRBWBEYHNVNY-GHRIWEEISA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-12-16(6-7-19(14)26-8-10-30-11-9-26)13-17-21(28)25-23(31)27(22(17)29)20-5-3-4-18(24)15(20)2/h3-7,12-13H,8-11H2,1-2H3,(H,25,28,31)/b17-13+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 455.97 g/mol, XLogP of 3.62, 3 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-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126112392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).