(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H23BrFN3O2S — CID 50865744

About (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50865744) has the molecular formula C25H23BrFN3O2S and a molecular weight of 528.45 g/mol. Its IUPAC name is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50865744
• Molecular Formula: C25H23BrFN3O2S
• Molecular Weight: 528.45 g/mol
• Exact Mass: 527.07
• IUPAC Name: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC1=CC(C)(C)N(C)c2cc(F)c(/C=C3/C(=O)NC(=S)N(c4ccc(Br)cc4C)C3=O)cc21
• InChI: InChI=1S/C25H23BrFN3O2S/c1-13-8-16(26)6-7-20(13)30-23(32)18(22(31)28-24(30)33)10-15-9-17-14(2)12-25(3,4)29(5)21(17)11-19(15)27/h6-12H,1-5H3,(H,28,31,33)/b18-10-
• InChIKey: VOBKCPNGUGECLU-ZDLGFXPLSA-N
• XLogP: 5.36
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	5.36
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': 'anil_di_alk_B(251)', '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-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50865744) is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1=CC(C)(C)N(C)c2cc(F)c(/C=C3/C(=O)NC(=S)N(c4ccc(Br)cc4C)C3=O)cc21.

What is the InChIKey of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is VOBKCPNGUGECLU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H23BrFN3O2S/c1-13-8-16(26)6-7-20(13)30-23(32)18(22(31)28-24(30)33)10-15-9-17-14(2)12-25(3,4)29(5)21(17)11-19(15)27/h6-12H,1-5H3,(H,28,31,33)/b18-10-.

What are the key properties of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 528.45 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50865744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).