5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H19N3O5S — CID 1142371

IUPAC5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C28H19N3O5S/c1-18-12-13-21(31(34)35)16-23(18)25-15-14-22(36-25)17-24-26(32)29(19-8-4-2-5-9-19)28(37)30(27(24)33)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyRFICGNJCPYDIKZ-UHFFFAOYSA-N
MW509.54 g/mol
LogP5.91
Rot. Bonds5

About 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1142371) has the molecular formula C28H19N3O5S and a molecular weight of 509.54 g/mol. Its IUPAC name is 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1142371
Molecular FormulaC28H19N3O5S
Molecular Weight509.54 g/mol
Exact Mass509.10
IUPAC Name5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C28H19N3O5S/c1-18-12-13-21(31(34)35)16-23(18)25-15-14-22(36-25)17-24-26(32)29(19-8-4-2-5-9-19)28(37)30(27(24)33)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyRFICGNJCPYDIKZ-UHFFFAOYSA-N
XLogP5.91
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1142371) is 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1.
What is the InChIKey of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RFICGNJCPYDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O5S/c1-18-12-13-21(31(34)35)16-23(18)25-15-14-22(36-25)17-24-26(32)29(19-8-4-2-5-9-19)28(37)30(27(24)33)20-10-6-3-7-11-20/h2-17H,1H3.
What are the key properties of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 509.54 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1142371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).