(5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H28FN3O3S — CID 126146716

About (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126146716) has the molecular formula C32H28FN3O3S and a molecular weight of 553.66 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126146716
• Molecular Formula: C32H28FN3O3S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.18
• IUPAC Name: (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(OCc5ccc(F)cc5)cc4)c3C)C(=O)NC2=S)c(C)c1
• InChI: InChI=1S/C32H28FN3O3S/c1-19-5-14-29(20(2)15-19)36-31(38)28(30(37)34-32(36)40)17-24-16-21(3)35(22(24)4)26-10-12-27(13-11-26)39-18-23-6-8-25(33)9-7-23/h5-17H,18H2,1-4H3,(H,34,37,40)/b28-17+
• InChIKey: FDVIXJDFMGCKBA-OGLMXYFKSA-N
• XLogP: 6.26
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.26
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': '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 (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126146716) is (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(OCc5ccc(F)cc5)cc4)c3C)C(=O)NC2=S)c(C)c1.

What is the InChIKey of (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is FDVIXJDFMGCKBA-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H28FN3O3S/c1-19-5-14-29(20(2)15-19)36-31(38)28(30(37)34-32(36)40)17-24-16-21(3)35(22(24)4)26-10-12-27(13-11-26)39-18-23-6-8-25(33)9-7-23/h5-17H,18H2,1-4H3,(H,34,37,40)/b28-17+.

What are the key properties of (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 553.66 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,4-dimethylphenyl)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126146716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).