2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid

C20H18N2O4S — CID 2393439

IUPAC2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18N2O4S/c1-26-16-9-7-14(8-10-16)11-17-19(25)22(12-15-5-3-2-4-6-15)20(21-17)27-13-18(23)24/h2-11H,12-13H2,1H3,(H,23,24)/b17-11+
InChIKeyIKPIHMNXILVOAO-GZTJUZNOSA-N
MW382.44 g/mol
LogP3.25
Rot. Bonds6

About 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid

2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid (PubChem CID 2393439) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
PubChem CID2393439
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18N2O4S/c1-26-16-9-7-14(8-10-16)11-17-19(25)22(12-15-5-3-2-4-6-15)20(21-17)27-13-18(23)24/h2-11H,12-13H2,1H3,(H,23,24)/b17-11+
InChIKeyIKPIHMNXILVOAO-GZTJUZNOSA-N
XLogP3.25
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 16503311
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 12005157
4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290727
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5E)-1-benzyl-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 25185443
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 2726724
3-benzyl-2-methylsulfanyl-5-(pyridin-3-ylmethylidene)imidazol-4-one
CID 2726690

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid (CID 2393439) is 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid is COc1ccc(/C=C2/N=C(SCC(=O)O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid?
The InChIKey is IKPIHMNXILVOAO-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-26-16-9-7-14(8-10-16)11-17-19(25)22(12-15-5-3-2-4-6-15)20(21-17)27-13-18(23)24/h2-11H,12-13H2,1H3,(H,23,24)/b17-11+.
What are the key properties of 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid?
2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid has a molecular weight of 382.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 2393439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).