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

C22H20ClN3O3S — CID 126244779

IUPAC(5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C22H20ClN3O3S/c1-14-12-15(6-7-18(14)25-8-10-29-11-9-25)13-16-20(27)24-22(30)26(21(16)28)19-5-3-2-4-17(19)23/h2-7,12-13H,8-11H2,1H3,(H,24,27,30)/b16-13+
InChIKeyAZJWBCDGQPRTGU-DTQAZKPQSA-N
MW441.94 g/mol
LogP3.32
Rot. Bonds3

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

(5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126244779) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126244779
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name(5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C22H20ClN3O3S/c1-14-12-15(6-7-18(14)25-8-10-29-11-9-25)13-16-20(27)24-22(30)26(21(16)28)19-5-3-2-4-17(19)23/h2-7,12-13H,8-11H2,1H3,(H,24,27,30)/b16-13+
InChIKeyAZJWBCDGQPRTGU-DTQAZKPQSA-N
XLogP3.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.32
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'}

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Related Compounds

(5E)-1-(3-chloro-2-methylphenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112392
(5E)-1-(2,3-dichlorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114223
(5E)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126399758
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
1-(2,3-dichlorophenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348210
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126388760
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349229
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254479
(5E)-3-(2-methylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510503
(5E)-1-(2-chlorophenyl)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243440
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107096

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126244779) is (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2-chlorophenyl)-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(c3ccccc3Cl)C2=O)ccc1N1CCOCC1.
What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AZJWBCDGQPRTGU-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-14-12-15(6-7-18(14)25-8-10-29-11-9-25)13-16-20(27)24-22(30)26(21(16)28)19-5-3-2-4-17(19)23/h2-7,12-13H,8-11H2,1H3,(H,24,27,30)/b16-13+.
What are the key properties of (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 441.94 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126244779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).