(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C28H25N3O2S — CID 44714159

IUPAC(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)NC2=S)cc1C
InChIInChI=1S/C28H25N3O2S/c1-19-12-13-22(16-20(19)2)31-27(32)25(29-28(31)34)17-21-18-30(26-11-7-6-10-24(21)26)14-15-33-23-8-4-3-5-9-23/h3-13,16-18H,14-15H2,1-2H3,(H,29,34)/b25-17-
InChIKeyHYMGZPZYHSFXRK-UQQQWYQISA-N
MW467.59 g/mol
LogP5.60
Rot. Bonds6

About (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714159) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID44714159
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)NC2=S)cc1C
InChIInChI=1S/C28H25N3O2S/c1-19-12-13-22(16-20(19)2)31-27(32)25(29-28(31)34)17-21-18-30(26-11-7-6-10-24(21)26)14-15-33-23-8-4-3-5-9-23/h3-13,16-18H,14-15H2,1-2H3,(H,29,34)/b25-17-
InChIKeyHYMGZPZYHSFXRK-UQQQWYQISA-N
XLogP5.60
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.60
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)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714065
(5Z)-3-(3,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714137
(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
(5Z)-3-ethyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714240
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
CID 44714048
(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 126144339
(5Z)-3-(4-ethoxyphenyl)-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126139865
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6106896
2-[3-[(Z)-[1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714154
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126146372

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 44714159) is (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)NC2=S)cc1C.
What is the InChIKey of (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HYMGZPZYHSFXRK-UQQQWYQISA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-19-12-13-22(16-20(19)2)31-27(32)25(29-28(31)34)17-21-18-30(26-11-7-6-10-24(21)26)14-15-33-23-8-4-3-5-9-23/h3-13,16-18H,14-15H2,1-2H3,(H,29,34)/b25-17-.
What are the key properties of (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 467.59 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,4-dimethylphenyl)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).