(5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H22BrN3O2S — CID 124533615

About (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124533615) has the molecular formula C29H22BrN3O2S and a molecular weight of 556.49 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124533615
• Molecular Formula: C29H22BrN3O2S
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.06
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H22BrN3O2S/c1-18-16-22(19(2)32(18)24-12-8-21(9-13-24)20-6-4-3-5-7-20)17-26-27(34)31-29(36)33(28(26)35)25-14-10-23(30)11-15-25/h3-17H,1-2H3,(H,31,34,36)/b26-17-
• InChIKey: XSSBVAYBNCYPPH-ONUIUJJFSA-N
• XLogP: 6.35
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124533615) is (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is XSSBVAYBNCYPPH-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H22BrN3O2S/c1-18-16-22(19(2)32(18)24-12-8-21(9-13-24)20-6-4-3-5-7-20)17-26-27(34)31-29(36)33(28(26)35)25-14-10-23(30)11-15-25/h3-17H,1-2H3,(H,31,34,36)/b26-17-.

What are the key properties of (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 556.49 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124533615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).