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

C24H17N3O3S — CID 1280099

IUPAC4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1C
InChIInChI=1S/C24H17N3O3S/c1-14-4-3-5-20(15(14)2)27-23(29)19(22(28)26-24(27)31)12-18-10-11-21(30-18)17-8-6-16(13-25)7-9-17/h3-12H,1-2H3,(H,26,28,31)
InChIKeySWBASXAZZYMRLG-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.27
Rot. Bonds3

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

4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 1280099) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID1280099
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Name4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1C
InChIInChI=1S/C24H17N3O3S/c1-14-4-3-5-20(15(14)2)27-23(29)19(22(28)26-24(27)31)12-18-10-11-21(30-18)17-8-6-16(13-25)7-9-17/h3-12H,1-2H3,(H,26,28,31)
InChIKeySWBASXAZZYMRLG-UHFFFAOYSA-N
XLogP4.27
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.27
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-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126228160
(5E)-1-(2,3-dimethylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126020946
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148431
(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-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-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 126398981
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
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853565
1-(2,3-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836932

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 1280099) is 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile is Cc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1C.
What is the InChIKey of 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is SWBASXAZZYMRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c1-14-4-3-5-20(15(14)2)27-23(29)19(22(28)26-24(27)31)12-18-10-11-21(30-18)17-8-6-16(13-25)7-9-17/h3-12H,1-2H3,(H,26,28,31).
What are the key properties of 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 427.49 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 1280099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).