methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C27H20BrCl3N2O5S — CID 126066927

About methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126066927) has the molecular formula C27H20BrCl3N2O5S and a molecular weight of 670.80 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126066927
• Molecular Formula: C27H20BrCl3N2O5S
• Molecular Weight: 670.80 g/mol
• Exact Mass: 667.93
• IUPAC Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C27H20BrCl3N2O5S/c1-36-23-11-15(9-20(28)25(23)38-14-16-3-4-18(30)12-21(16)31)10-22-26(35)33(19-7-5-17(29)6-8-19)27(39)32(22)13-24(34)37-2/h3-12H,13-14H2,1-2H3/b22-10-
• InChIKey: XCRZKXIFCPCMNI-YVNNLAQVSA-N
• XLogP: 7.14
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126066927) is methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.

What is the InChIKey of methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is XCRZKXIFCPCMNI-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H20BrCl3N2O5S/c1-36-23-11-15(9-20(28)25(23)38-14-16-3-4-18(30)12-21(16)31)10-22-26(35)33(19-7-5-17(29)6-8-19)27(39)32(22)13-24(34)37-2/h3-12H,13-14H2,1-2H3/b22-10-.

What are the key properties of methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 670.80 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126066927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).