methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate

C23H24N2O3S — CID 3592670

IUPACmethyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSC1=NC(=Cc2ccc(C(C)C)cc2)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C23H24N2O3S/c1-15(2)18-9-7-17(8-10-18)13-20-22(27)25(19-11-5-16(3)6-12-19)23(24-20)29-14-21(26)28-4/h5-13,15H,14H2,1-4H3
InChIKeyORBZEJAMNMTQFZ-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.77
Rot. Bonds5

About methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate

methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate (PubChem CID 3592670) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate
PubChem CID3592670
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Namemethyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSC1=NC(=Cc2ccc(C(C)C)cc2)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C23H24N2O3S/c1-15(2)18-9-7-17(8-10-18)13-20-22(27)25(19-11-5-16(3)6-12-19)23(24-20)29-14-21(26)28-4/h5-13,15H,14H2,1-4H3
InChIKeyORBZEJAMNMTQFZ-UHFFFAOYSA-N
XLogP4.77
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 3346801
2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4612042
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 4240392
N-carbamoyl-2-[(4Z)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 6381026
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 5137062
2-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 4812040
(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
3-[[(4E)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2420921
(5Z)-3-(4-methylphenyl)-2-(oxan-2-ylmethylsulfanyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 6381865
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
2-[(4Z)-1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 16507204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate (CID 3592670) is methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate is COC(=O)CSC1=NC(=Cc2ccc(C(C)C)cc2)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate?
The InChIKey is ORBZEJAMNMTQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15(2)18-9-7-17(8-10-18)13-20-22(27)25(19-11-5-16(3)6-12-19)23(24-20)29-14-21(26)28-4/h5-13,15H,14H2,1-4H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate?
methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate has a molecular weight of 408.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 3592670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).