4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile

C23H15N3O3S — CID 126228160

IUPAC4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S
InChIInChI=1S/C23H15N3O3S/c1-14-4-2-3-5-19(14)26-22(28)18(21(27)25-23(26)30)12-17-10-11-20(29-17)16-8-6-15(13-24)7-9-16/h2-12H,1H3,(H,25,27,30)/b18-12+
InChIKeyADWVWOIBVNJZTL-LDADJPATSA-N
MW413.46 g/mol
LogP3.96
Rot. Bonds3

About 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile

4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 126228160) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID126228160
Molecular FormulaC23H15N3O3S
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S
InChIInChI=1S/C23H15N3O3S/c1-14-4-2-3-5-19(14)26-22(28)18(21(27)25-23(26)30)12-17-10-11-20(29-17)16-8-6-15(13-24)7-9-16/h2-12H,1H3,(H,25,27,30)/b18-12+
InChIKeyADWVWOIBVNJZTL-LDADJPATSA-N
XLogP3.96
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 1280099
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 6517121
(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236998
4-methyl-3-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126252580
(5E)-1-(2,3-dimethylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126020946
1-(2-fluorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347879
(5Z)-1-(2-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239414
5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 747605
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110899
4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 126398981
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126021007

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 126228160) is 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile is Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S.
What is the InChIKey of 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is ADWVWOIBVNJZTL-LDADJPATSA-N. The full InChI is InChI=1S/C23H15N3O3S/c1-14-4-2-3-5-19(14)26-22(28)18(21(27)25-23(26)30)12-17-10-11-20(29-17)16-8-6-15(13-24)7-9-16/h2-12H,1H3,(H,25,27,30)/b18-12+.
What are the key properties of 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 413.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126228160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).