(5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H23N3O5S — CID 126252926

IUPAC(5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-2-6-18(7-3-16)27-23(30)20(22(29)25-24(27)33)14-17-4-8-19(9-5-17)32-15-21(28)26-10-12-31-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,25,29,33)/b20-14+
InChIKeyAWNLKZJHHHGDSL-XSFVSMFZSA-N
MW465.53 g/mol
LogP2.06
Rot. Bonds5

About (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126252926) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126252926
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name(5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-2-6-18(7-3-16)27-23(30)20(22(29)25-24(27)33)14-17-4-8-19(9-5-17)32-15-21(28)26-10-12-31-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,25,29,33)/b20-14+
InChIKeyAWNLKZJHHHGDSL-XSFVSMFZSA-N
XLogP2.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243606
(5E)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386597
(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)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126240708
(2R)-2-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2175777
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126237371
(5Z)-3-(4-ethoxyphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6023649
2-[2-bromo-4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2235968
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350673

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126252926) is (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AWNLKZJHHHGDSL-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-16-2-6-18(7-3-16)27-23(30)20(22(29)25-24(27)33)14-17-4-8-19(9-5-17)32-15-21(28)26-10-12-31-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,25,29,33)/b20-14+.
What are the key properties of (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 465.53 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126252926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).