(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H18BrN3O5S — CID 2279410

IUPAC(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1
InChIInChI=1S/C20H18BrN3O5S/c1-27-13-4-2-12(3-5-13)24-18(26)15(17(25)22-20(24)30)10-14-11-16(21)19(29-14)23-6-8-28-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,22,25,30)/b15-10-
InChIKeyBQPVUZGGZSKKTM-GDNBJRDFSA-N
MW492.35 g/mol
LogP2.72
Rot. Bonds4

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

(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2279410) has the molecular formula C20H18BrN3O5S and a molecular weight of 492.35 g/mol. Its IUPAC name is (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2279410
Molecular FormulaC20H18BrN3O5S
Molecular Weight492.35 g/mol
Exact Mass491.02
IUPAC Name(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(N2C(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1
InChIInChI=1S/C20H18BrN3O5S/c1-27-13-4-2-12(3-5-13)24-18(26)15(17(25)22-20(24)30)10-14-11-16(21)19(29-14)23-6-8-28-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,22,25,30)/b15-10-
InChIKeyBQPVUZGGZSKKTM-GDNBJRDFSA-N
XLogP2.72
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1142334
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277738
(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6505185
5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336015
(5Z)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21229839
5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6615696
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024079
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
(5E)-1-(3-methoxyphenyl)-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253710

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2279410) is (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1.
What is the InChIKey of (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BQPVUZGGZSKKTM-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H18BrN3O5S/c1-27-13-4-2-12(3-5-13)24-18(26)15(17(25)22-20(24)30)10-14-11-16(21)19(29-14)23-6-8-28-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,22,25,30)/b15-10-.
What are the key properties of (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 492.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2279410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).