(5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H23BrN4O2S — CID 1255893

About (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1255893) has the molecular formula C25H23BrN4O2S and a molecular weight of 523.46 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1255893
• Molecular Formula: C25H23BrN4O2S
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.07
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-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(N(C)C)cc1
• InChI: InChI=1S/C25H23BrN4O2S/c1-15-13-17(16(2)29(15)20-11-9-19(10-12-20)28(3)4)14-22-23(31)27-25(33)30(24(22)32)21-7-5-18(26)6-8-21/h5-14H,1-4H3,(H,27,31,33)/b22-14-
• InChIKey: FHGMYEORJUCDBP-HMAPJEAMSA-N
• XLogP: 4.75
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', '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'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1255893) is (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-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(N(C)C)cc1.

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

The InChIKey is FHGMYEORJUCDBP-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H23BrN4O2S/c1-15-13-17(16(2)29(15)20-11-9-19(10-12-20)28(3)4)14-22-23(31)27-25(33)30(24(22)32)21-7-5-18(26)6-8-21/h5-14H,1-4H3,(H,27,31,33)/b22-14-.

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

(5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 523.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1255893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).