methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate

C20H18N2O4S — CID 21230696

IUPACmethyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-25-16-10-8-14(9-11-16)12-17-19(24)22(15-6-4-3-5-7-15)20(21-17)27-13-18(23)26-2/h3-12H,13H2,1-2H3/b17-12-
InChIKeyXRLQFFOHHHFLBO-ATVHPVEESA-N
MW382.44 g/mol
LogP3.35
Rot. Bonds5

About methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate

methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate (PubChem CID 21230696) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
PubChem CID21230696
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-25-16-10-8-14(9-11-16)12-17-19(24)22(15-6-4-3-5-7-15)20(21-17)27-13-18(23)26-2/h3-12H,13H2,1-2H3/b17-12-
InChIKeyXRLQFFOHHHFLBO-ATVHPVEESA-N
XLogP3.35
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 12005157
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290727
methyl 2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetate
CID 3592670
2-[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969944
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
ethyl 2-[1-(4-chloro-3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
CID 4812032
2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 2537727
3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
CID 53291027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate (CID 21230696) is methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate is COC(=O)CSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
The InChIKey is XRLQFFOHHHFLBO-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-25-16-10-8-14(9-11-16)12-17-19(24)22(15-6-4-3-5-7-15)20(21-17)27-13-18(23)26-2/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate?
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate has a molecular weight of 382.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 21230696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).