5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H20N2O4S — CID 1237674

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)C(=O)N(c3ccccc3)C2=S)c(C)c1
InChIInChI=1S/C26H20N2O4S/c1-16-8-10-21(17(2)12-16)28-25(30)20(13-18-9-11-22-23(14-18)32-15-31-22)24(29)27(26(28)33)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3
InChIKeyHIMFAPZXOPAGKM-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.78
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1237674) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1237674
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)C(=O)N(c3ccccc3)C2=S)c(C)c1
InChIInChI=1S/C26H20N2O4S/c1-16-8-10-21(17(2)12-16)28-25(30)20(13-18-9-11-22-23(14-18)32-15-31-22)24(29)27(26(28)33)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3
InChIKeyHIMFAPZXOPAGKM-UHFFFAOYSA-N
XLogP4.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 6212113
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 4783304
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 5348728
5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3869177
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2255092
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-diphenylpyrazol-3-one
CID 5340951
1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15597362
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 99863840

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1237674) is 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)C(=O)N(c3ccccc3)C2=S)c(C)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HIMFAPZXOPAGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-16-8-10-21(17(2)12-16)28-25(30)20(13-18-9-11-22-23(14-18)32-15-31-22)24(29)27(26(28)33)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 456.52 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1237674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).