5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

C19H16BrClN2O2S — CID 1331189

IUPAC5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)NC1=S
InChIInChI=1S/C19H16BrClN2O2S/c1-2-23-18(24)16(22-19(23)26)10-13-5-8-17(15(21)9-13)25-11-12-3-6-14(20)7-4-12/h3-10H,2,11H2,1H3,(H,22,26)
InChIKeyWARGIBHMQCKNAK-UHFFFAOYSA-N
MW451.77 g/mol
LogP4.76
Rot. Bonds5

About 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one

5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1331189) has the molecular formula C19H16BrClN2O2S and a molecular weight of 451.77 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1331189
Molecular FormulaC19H16BrClN2O2S
Molecular Weight451.77 g/mol
Exact Mass449.98
IUPAC Name5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)NC1=S
InChIInChI=1S/C19H16BrClN2O2S/c1-2-23-18(24)16(22-19(23)26)10-13-5-8-17(15(21)9-13)25-11-12-3-6-14(20)7-4-12/h3-10H,2,11H2,1H3,(H,22,26)
InChIKeyWARGIBHMQCKNAK-UHFFFAOYSA-N
XLogP4.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[[2-chloro-4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1330051
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126089154
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126012897
5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1286173
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1330841
(5Z)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126013910
2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126013438
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 17123867
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 90643012
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126014997
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126231975

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 1331189) is 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=Cc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)NC1=S.
What is the InChIKey of 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WARGIBHMQCKNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O2S/c1-2-23-18(24)16(22-19(23)26)10-13-5-8-17(15(21)9-13)25-11-12-3-6-14(20)7-4-12/h3-10H,2,11H2,1H3,(H,22,26).
What are the key properties of 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one?
5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 451.77 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1331189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).