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

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126064938) has the molecular formula C26H17Br2Cl3N2O4S and a molecular weight of 719.67 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID	126064938
Molecular Formula	C26H17Br2Cl3N2O4S
Molecular Weight	719.67 g/mol
Exact Mass	715.83
IUPAC Name	methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-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(Br)c1
InChI	InChI=1S/C26H17Br2Cl3N2O4S/c1-36-23(34)12-32-22(25(35)33(26(32)38)18-6-4-16(29)5-7-18)10-14-8-19(27)24(20(28)9-14)37-13-15-2-3-17(30)11-21(15)31/h2-11H,12-13H2,1H3/b22-10-
InChIKey	YHTJTCFGADZPFD-YVNNLAQVSA-N
XLogP	7.90
TPSA	59.08 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	7.90
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126064938) is methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-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(Br)c1.

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

The InChIKey is YHTJTCFGADZPFD-YVNNLAQVSA-N. The full InChI is InChI=1S/C26H17Br2Cl3N2O4S/c1-36-23(34)12-32-22(25(35)33(26(32)38)18-6-4-16(29)5-7-18)10-14-8-19(27)24(20(28)9-14)37-13-15-2-3-17(30)11-21(15)31/h2-11H,12-13H2,1H3/b22-10-.

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

methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 719.67 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126064938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).