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

C25H25N3O5S — CID 126243606

IUPAC(5E)-1-(3,4-dimethylphenyl)-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)cc1C
InChIInChI=1S/C25H25N3O5S/c1-16-3-6-19(13-17(16)2)28-24(31)21(23(30)26-25(28)34)14-18-4-7-20(8-5-18)33-15-22(29)27-9-11-32-12-10-27/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,30,34)/b21-14+
InChIKeyIOGHVHGADGJKTP-KGENOOAVSA-N
MW479.56 g/mol
LogP2.37
Rot. Bonds5

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

(5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126243606) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is (5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126243606
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name(5E)-1-(3,4-dimethylphenyl)-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)cc1C
InChIInChI=1S/C25H25N3O5S/c1-16-3-6-19(13-17(16)2)28-24(31)21(23(30)26-25(28)34)14-18-4-7-20(8-5-18)33-15-22(29)27-9-11-32-12-10-27/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,30,34)/b21-14+
InChIKeyIOGHVHGADGJKTP-KGENOOAVSA-N
XLogP2.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.37
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-(4-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126252926
(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)-1-(4-bromo-2-methylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126240708
(5E)-1-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126234611
(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
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126237371
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051463
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126234185
2-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
propan-2-yl 2-[4-[(E)-[1-(3,4-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193841
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854863

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (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) is (5E)-1-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3,4-dimethylphenyl)-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)cc1C.
What is the InChIKey of (5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IOGHVHGADGJKTP-KGENOOAVSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-16-3-6-19(13-17(16)2)28-24(31)21(23(30)26-25(28)34)14-18-4-7-20(8-5-18)33-15-22(29)27-9-11-32-12-10-27/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,30,34)/b21-14+.
What are the key properties of (5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 479.56 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,4-dimethylphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126243606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).