(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

C26H30N2O2S — CID 6381865

IUPAC(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC2CCCCO2)cc1
InChIInChI=1S/C26H30N2O2S/c1-18(2)21-11-9-20(10-12-21)16-24-25(29)28(22-13-7-19(3)8-14-22)26(27-24)31-17-23-6-4-5-15-30-23/h7-14,16,18,23H,4-6,15,17H2,1-3H3/b24-16-
InChIKeyQVCHORBSQKEPHF-JLPGSUDCSA-N
MW434.61 g/mol
LogP6.16
Rot. Bonds5

About (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (PubChem CID 6381865) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
PubChem CID6381865
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC2CCCCO2)cc1
InChIInChI=1S/C26H30N2O2S/c1-18(2)21-11-9-20(10-12-21)16-24-25(29)28(22-13-7-19(3)8-14-22)26(27-24)31-17-23-6-4-5-15-30-23/h7-14,16,18,23H,4-6,15,17H2,1-3H3/b24-16-
InChIKeyQVCHORBSQKEPHF-JLPGSUDCSA-N
XLogP6.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-(oxan-2-ylmethylsulfanyl)imidazol-4-one
CID 42966839
2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4612042
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 3346801
(5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one
CID 6236331
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 5137062
N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 4240392
(5Z)-2-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-one
CID 8003473
N-cyclopentyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2479140
(5Z)-2-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 124921978
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one
CID 2609523

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (CID 6381865) is (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCC2CCCCO2)cc1.
What is the InChIKey of (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?
The InChIKey is QVCHORBSQKEPHF-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-18(2)21-11-9-20(10-12-21)16-24-25(29)28(22-13-7-19(3)8-14-22)26(27-24)31-17-23-6-4-5-15-30-23/h7-14,16,18,23H,4-6,15,17H2,1-3H3/b24-16-.
What are the key properties of (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?
(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one has a molecular weight of 434.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6381865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).