(5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C20H20N2O2S — CID 9247751

IUPAC(5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)/C(=C/c3ccc([C@H]4C[C@@H]4C)o3)NC2=S)c1
InChIInChI=1S/C20H20N2O2S/c1-11-6-12(2)8-14(7-11)22-19(23)17(21-20(22)25)10-15-4-5-18(24-15)16-9-13(16)3/h4-8,10,13,16H,9H2,1-3H3,(H,21,25)/b17-10-/t13-,16-/m0/s1
InChIKeyXWBHZMVWEYSZEL-IURKLMGRSA-N
MW352.46 g/mol
LogP4.28
Rot. Bonds3

About (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 9247751) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID9247751
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)/C(=C/c3ccc([C@H]4C[C@@H]4C)o3)NC2=S)c1
InChIInChI=1S/C20H20N2O2S/c1-11-6-12(2)8-14(7-11)22-19(23)17(21-20(22)25)10-15-4-5-18(24-15)16-9-13(16)3/h4-8,10,13,16H,9H2,1-3H3,(H,21,25)/b17-10-/t13-,16-/m0/s1
InChIKeyXWBHZMVWEYSZEL-IURKLMGRSA-N
XLogP4.28
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.28
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

(5E)-3-(3,5-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342492
(5E)-3-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342484
(5Z)-5-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9247243
(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546374
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023
(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
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546003
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6445774
4-chloro-3-[5-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177771
4-[(5Z)-5-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 9247409
1-(3,5-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5209851

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 9247751) is (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc([C@H]4C[C@@H]4C)o3)NC2=S)c1.
What is the InChIKey of (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XWBHZMVWEYSZEL-IURKLMGRSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-11-6-12(2)8-14(7-11)22-19(23)17(21-20(22)25)10-15-4-5-18(24-15)16-9-13(16)3/h4-8,10,13,16H,9H2,1-3H3,(H,21,25)/b17-10-/t13-,16-/m0/s1.
What are the key properties of (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 352.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,5-dimethylphenyl)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 9247751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).