(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H21N3O6S — CID 6505185

IUPAC(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C21H21N3O6S/c1-27-13-3-5-16(17(12-13)28-2)24-20(26)15(19(25)22-21(24)31)11-14-4-6-18(30-14)23-7-9-29-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H,22,25,31)/b15-11+
InChIKeyYOHLZTAKDYPKKQ-RVDMUPIBSA-N
MW443.48 g/mol
LogP1.96
Rot. Bonds5

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

(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6505185) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6505185
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)NC2=S)c(OC)c1
InChIInChI=1S/C21H21N3O6S/c1-27-13-3-5-16(17(12-13)28-2)24-20(26)15(19(25)22-21(24)31)11-14-4-6-18(30-14)23-7-9-29-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H,22,25,31)/b15-11+
InChIKeyYOHLZTAKDYPKKQ-RVDMUPIBSA-N
XLogP1.96
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277738
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1004188
1-(2,3-dichlorophenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348210
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114135
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126101063
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2279410
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126081076
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108905
(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
1-(3,4-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1276122
1-(3,5-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5209851

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6505185) is (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)NC2=S)c(OC)c1.
What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YOHLZTAKDYPKKQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-27-13-3-5-16(17(12-13)28-2)24-20(26)15(19(25)22-21(24)31)11-14-4-6-18(30-14)23-7-9-29-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H,22,25,31)/b15-11+.
What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 443.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6505185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).