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

C19H15BrFN3O4S — CID 1142334

IUPAC5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1
InChIInChI=1S/C19H15BrFN3O4S/c20-13-10-11(28-18(13)23-5-7-27-8-6-23)9-12-16(25)22-19(29)24(17(12)26)15-4-2-1-3-14(15)21/h1-4,9-10H,5-8H2,(H,22,25,29)
InChIKeySCECIFLCBXEPIW-UHFFFAOYSA-N
MW480.32 g/mol
LogP2.85
Rot. Bonds3

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

5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1142334) has the molecular formula C19H15BrFN3O4S and a molecular weight of 480.32 g/mol. Its IUPAC name is 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1142334
Molecular FormulaC19H15BrFN3O4S
Molecular Weight480.32 g/mol
Exact Mass479.00
IUPAC Name5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1
InChIInChI=1S/C19H15BrFN3O4S/c20-13-10-11(28-18(13)23-5-7-27-8-6-23)9-12-16(25)22-19(29)24(17(12)26)15-4-2-1-3-14(15)21/h1-4,9-10H,5-8H2,(H,22,25,29)
InChIKeySCECIFLCBXEPIW-UHFFFAOYSA-N
XLogP2.85
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 52.85
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

(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2279410
5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336015
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
1-(2-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3638426
1-(2,3-dichlorophenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348210
1-(2-fluorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347879
(5E)-1-(2-fluorophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126082050
(5E)-1-(2-chlorophenyl)-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126244779
(5E)-1-(2-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 802131
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
(5Z)-5-[(2-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124671587

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1142334) is 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1.
What is the InChIKey of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SCECIFLCBXEPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O4S/c20-13-10-11(28-18(13)23-5-7-27-8-6-23)9-12-16(25)22-19(29)24(17(12)26)15-4-2-1-3-14(15)21/h1-4,9-10H,5-8H2,(H,22,25,29).
What are the key properties of 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 480.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1142334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).