(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

C26H23BrN2O3S — CID 17376880

IUPAC(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(C(C)c3ccccc3)C2=O)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C26H23BrN2O3S/c1-17(20-8-4-3-5-9-20)29-25(30)22(28-26(29)33)14-18-11-12-23(24(15-18)31-2)32-16-19-7-6-10-21(27)13-19/h3-15,17H,16H2,1-2H3,(H,28,33)/b22-14+
InChIKeyLCYYTLKYXGMDKW-HYARGMPZSA-N
MW523.45 g/mol
LogP5.86
Rot. Bonds7

About (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 17376880) has the molecular formula C26H23BrN2O3S and a molecular weight of 523.45 g/mol. Its IUPAC name is (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID17376880
Molecular FormulaC26H23BrN2O3S
Molecular Weight523.45 g/mol
Exact Mass522.06
IUPAC Name(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(/C=C2/NC(=S)N(C(C)c3ccccc3)C2=O)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C26H23BrN2O3S/c1-17(20-8-4-3-5-9-20)29-25(30)22(28-26(29)33)14-18-11-12-23(24(15-18)31-2)32-16-19-7-6-10-21(27)13-19/h3-15,17H,16H2,1-2H3,(H,28,33)/b22-14+
InChIKeyLCYYTLKYXGMDKW-HYARGMPZSA-N
XLogP5.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548502
(5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548485
(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548396
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548529
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132043
(5Z)-5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548382
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19548400
(5Z)-5-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548441
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281
propyl 2-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198268
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6295524

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (CID 17376880) is (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is COc1cc(/C=C2/NC(=S)N(C(C)c3ccccc3)C2=O)ccc1OCc1cccc(Br)c1.
What is the InChIKey of (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LCYYTLKYXGMDKW-HYARGMPZSA-N. The full InChI is InChI=1S/C26H23BrN2O3S/c1-17(20-8-4-3-5-9-20)29-25(30)22(28-26(29)33)14-18-11-12-23(24(15-18)31-2)32-16-19-7-6-10-21(27)13-19/h3-15,17H,16H2,1-2H3,(H,28,33)/b22-14+.
What are the key properties of (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 523.45 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17376880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).