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

C26H26BrN3O3S — CID 50865809

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

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50865809) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-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-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50865809
• Molecular Formula: C26H26BrN3O3S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.09
• IUPAC Name: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(Br)cc3C)C1=O)C(C)=CC(C)(C)N2C
• InChI: InChI=1S/C26H26BrN3O3S/c1-14-9-17(27)7-8-20(14)30-24(32)19(23(31)28-25(30)34)11-16-10-18-15(2)13-26(3,4)29(5)21(18)12-22(16)33-6/h7-13H,1-6H3,(H,28,31,34)/b19-11-
• InChIKey: UFYCYPOTJQRXSY-ODLFYWEKSA-N
• XLogP: 5.23
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	5.23
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_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-methoxy-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-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50865809) is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-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-methoxy-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-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(Br)cc3C)C1=O)C(C)=CC(C)(C)N2C.

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

The InChIKey is UFYCYPOTJQRXSY-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-14-9-17(27)7-8-20(14)30-24(32)19(23(31)28-25(30)34)11-16-10-18-15(2)13-26(3,4)29(5)21(18)12-22(16)33-6/h7-13H,1-6H3,(H,28,31,34)/b19-11-.

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

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 540.48 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50865809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).