(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C24H22N2O3S — CID 19548023

IUPAC(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)cc(OCc2ccc(/C=C3/NC(=S)N(c4ccccc4C)C3=O)o2)c1
InChIInChI=1S/C24H22N2O3S/c1-15-10-16(2)12-20(11-15)28-14-19-9-8-18(29-19)13-21-23(27)26(24(30)25-21)22-7-5-4-6-17(22)3/h4-13H,14H2,1-3H3,(H,25,30)/b21-13+
InChIKeyDBDPHKNCLGBTJF-FYJGNVAPSA-N
MW418.52 g/mol
LogP5.05
Rot. Bonds5

About (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548023) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548023
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)cc(OCc2ccc(/C=C3/NC(=S)N(c4ccccc4C)C3=O)o2)c1
InChIInChI=1S/C24H22N2O3S/c1-15-10-16(2)12-20(11-15)28-14-19-9-8-18(29-19)13-21-23(27)26(24(30)25-21)22-7-5-4-6-17(22)3/h4-13H,14H2,1-3H3,(H,25,30)/b21-13+
InChIKeyDBDPHKNCLGBTJF-FYJGNVAPSA-N
XLogP5.05
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.05
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

(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548025
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546003
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546855
(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545595
(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546374
(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546646
(5E)-5-[[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549113
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19545967
(5E)-3-(2-ethoxyphenyl)-2-sulfanylidene-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19546600
(5E)-5-[[5-[(2-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546864
(5E)-5-[[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546371
(5E)-3-(3-methylphenyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546417

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19548023) is (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1cc(C)cc(OCc2ccc(/C=C3/NC(=S)N(c4ccccc4C)C3=O)o2)c1.
What is the InChIKey of (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DBDPHKNCLGBTJF-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-15-10-16(2)12-20(11-15)28-14-19-9-8-18(29-19)13-21-23(27)26(24(30)25-21)22-7-5-4-6-17(22)3/h4-13H,14H2,1-3H3,(H,25,30)/b21-13+.
What are the key properties of (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 418.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).