(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C27H24BrFN2O4S — CID 126045175

About (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126045175) has the molecular formula C27H24BrFN2O4S and a molecular weight of 571.47 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126045175
• Molecular Formula: C27H24BrFN2O4S
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.06
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccccc4F)c(OC)c3)N(C)C2=S)cc1
• InChI: InChI=1S/C27H24BrFN2O4S/c1-4-34-20-11-9-19(10-12-20)31-26(32)23(30(2)27(31)36)14-17-13-21(28)25(24(15-17)33-3)35-16-18-7-5-6-8-22(18)29/h5-15H,4,16H2,1-3H3/b23-14-
• InChIKey: FLVRNYNSDBJULG-UCQKPKSFSA-N
• XLogP: 6.18
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126045175) is (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccccc4F)c(OC)c3)N(C)C2=S)cc1.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is FLVRNYNSDBJULG-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H24BrFN2O4S/c1-4-34-20-11-9-19(10-12-20)31-26(32)23(30(2)27(31)36)14-17-13-21(28)25(24(15-17)33-3)35-16-18-7-5-6-8-22(18)29/h5-15H,4,16H2,1-3H3/b23-14-.

What are the key properties of (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 571.47 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126045175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).