(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C19H15BrCl2N2O2S — CID 1003882

About (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1003882) has the molecular formula C19H15BrCl2N2O2S and a molecular weight of 486.22 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 1003882
• Molecular Formula: C19H15BrCl2N2O2S
• Molecular Weight: 486.22 g/mol
• Exact Mass: 483.94
• IUPAC Name: (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)N(C)C1=S
• InChI: InChI=1S/C19H15BrCl2N2O2S/c1-23-16(18(25)24(2)19(23)27)9-12-8-13(20)4-6-17(12)26-10-11-3-5-14(21)15(22)7-11/h3-9H,10H2,1-2H3/b16-9+
• InChIKey: GNHSKRNRMSPFGS-CXUHLZMHSA-N
• XLogP: 5.36
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.22
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 1003882) is (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)N(C)C1=S.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is GNHSKRNRMSPFGS-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15BrCl2N2O2S/c1-23-16(18(25)24(2)19(23)27)9-12-8-13(20)4-6-17(12)26-10-11-3-5-14(21)15(22)7-11/h3-9H,10H2,1-2H3/b16-9+.

What are the key properties of (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 486.22 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1003882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).