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

C31H25Cl2N3O3S — CID 126247765

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126247765) has the molecular formula C31H25Cl2N3O3S and a molecular weight of 590.53 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126247765
• Molecular Formula: C31H25Cl2N3O3S
• Molecular Weight: 590.53 g/mol
• Exact Mass: 589.10
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)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(Cl)cc5)cc4)c3C)C(=O)NC2=S)cc1Cl
• InChI: InChI=1S/C31H25Cl2N3O3S/c1-18-4-9-25(16-28(18)33)36-30(38)27(29(37)34-31(36)40)15-22-14-19(2)35(20(22)3)24-10-12-26(13-11-24)39-17-21-5-7-23(32)8-6-21/h4-16H,17H2,1-3H3,(H,34,37,40)/b27-15+
• InChIKey: OSMDWDWPAUHHAU-JFLMPSFJSA-N
• XLogP: 7.12
• 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	590.53
LogP ≤ 5	7.12
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-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126247765) is (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)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(Cl)cc5)cc4)c3C)C(=O)NC2=S)cc1Cl.

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

The InChIKey is OSMDWDWPAUHHAU-JFLMPSFJSA-N. The full InChI is InChI=1S/C31H25Cl2N3O3S/c1-18-4-9-25(16-28(18)33)36-30(38)27(29(37)34-31(36)40)15-22-14-19(2)35(20(22)3)24-10-12-26(13-11-24)39-17-21-5-7-23(32)8-6-21/h4-16H,17H2,1-3H3,(H,34,37,40)/b27-15+.

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 590.53 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126247765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).