5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H18ClN3O2S — CID 1109690

IUPAC5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C27H18ClN3O2S/c28-20-11-13-21(14-12-20)31-23(17-7-3-1-4-8-17)16-19(24(31)18-9-5-2-6-10-18)15-22-25(32)29-27(34)30-26(22)33/h1-16H,(H2,29,30,32,33,34)
InChIKeyZTQYUBZLFPVFND-UHFFFAOYSA-N
MW483.98 g/mol
LogP5.38
Rot. Bonds4

About 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1109690) has the molecular formula C27H18ClN3O2S and a molecular weight of 483.98 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1109690
Molecular FormulaC27H18ClN3O2S
Molecular Weight483.98 g/mol
Exact Mass483.08
IUPAC Name5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C27H18ClN3O2S/c28-20-11-13-21(14-12-20)31-23(17-7-3-1-4-8-17)16-19(24(31)18-9-5-2-6-10-18)15-22-25(32)29-27(34)30-26(22)33/h1-16H,(H2,29,30,32,33,34)
InChIKeyZTQYUBZLFPVFND-UHFFFAOYSA-N
XLogP5.38
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1109690) is 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZTQYUBZLFPVFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O2S/c28-20-11-13-21(14-12-20)31-23(17-7-3-1-4-8-17)16-19(24(31)18-9-5-2-6-10-18)15-22-25(32)29-27(34)30-26(22)33/h1-16H,(H2,29,30,32,33,34).
What are the key properties of 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 483.98 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1109690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).