(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C22H23BrN2O3S — CID 126047371

IUPAC(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H23BrN2O3S/c1-4-25-21(26)18(24(3)22(25)29)11-16-12-19(27-5-2)20(13-17(16)23)28-14-15-9-7-6-8-10-15/h6-13H,4-5,14H2,1-3H3/b18-11-
InChIKeyZDMGWKMCCKWAKM-WQRHYEAKSA-N
MW475.41 g/mol
LogP4.85
Rot. Bonds7

About (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126047371) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126047371
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Name(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H23BrN2O3S/c1-4-25-21(26)18(24(3)22(25)29)11-16-12-19(27-5-2)20(13-17(16)23)28-14-15-9-7-6-8-10-15/h6-13H,4-5,14H2,1-3H3/b18-11-
InChIKeyZDMGWKMCCKWAKM-WQRHYEAKSA-N
XLogP4.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
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-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048458
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126044239
(5Z)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126043830
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036646
5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1291741
(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126195871
2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126038013
(5Z)-3-ethyl-1-methyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126040644
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 898699
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126047186
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057757
(5Z)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126042097

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126047371) is (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c(Br)cc1OCc1ccccc1.
What is the InChIKey of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZDMGWKMCCKWAKM-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-4-25-21(26)18(24(3)22(25)29)11-16-12-19(27-5-2)20(13-17(16)23)28-14-15-9-7-6-8-10-15/h6-13H,4-5,14H2,1-3H3/b18-11-.
What are the key properties of (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 475.41 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126047371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).