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

C31H24Cl3N3O3S — CID 126076408

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126076408) has the molecular formula C31H24Cl3N3O3S and a molecular weight of 624.98 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126076408
• Molecular Formula: C31H24Cl3N3O3S
• Molecular Weight: 624.98 g/mol
• Exact Mass: 623.06
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c2C)C(=O)NC1=S
• InChI: InChI=1S/C31H24Cl3N3O3S/c1-17-13-21(14-25-29(38)35-31(41)37(30(25)39)28-6-4-5-26(33)18(28)2)19(3)36(17)23-9-11-24(12-10-23)40-16-20-7-8-22(32)15-27(20)34/h4-15H,16H2,1-3H3,(H,35,38,41)/b25-14+
• InChIKey: KJNHCPDSKHTGDE-AFUMVMLFSA-N
• XLogP: 7.77
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.98
LogP ≤ 5	7.77
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-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126076408) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)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-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c2C)C(=O)NC1=S.

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

The InChIKey is KJNHCPDSKHTGDE-AFUMVMLFSA-N. The full InChI is InChI=1S/C31H24Cl3N3O3S/c1-17-13-21(14-25-29(38)35-31(41)37(30(25)39)28-6-4-5-26(33)18(28)2)19(3)36(17)23-9-11-24(12-10-23)40-16-20-7-8-22(32)15-27(20)34/h4-15H,16H2,1-3H3,(H,35,38,41)/b25-14+.

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 624.98 g/mol, XLogP of 7.77, 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-2-methylphenyl)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126076408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).