N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

C27H22N4O4S — CID 16507180

IUPACN-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(/C=C2\N=C(SCC(=O)Nc3cccc(C#N)c3)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C27H22N4O4S/c1-34-22-11-9-18(10-12-22)14-24-26(33)31(21-7-4-8-23(15-21)35-2)27(30-24)36-17-25(32)29-20-6-3-5-19(13-20)16-28/h3-15H,17H2,1-2H3,(H,29,32)/b24-14-
InChIKeyBNJBPKZSLSSSEN-OYKKKHCWSA-N
MW498.56 g/mol
LogP4.69
Rot. Bonds7

About N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 16507180) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID16507180
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC NameN-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(/C=C2\N=C(SCC(=O)Nc3cccc(C#N)c3)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C27H22N4O4S/c1-34-22-11-9-18(10-12-22)14-24-26(33)31(21-7-4-8-23(15-21)35-2)27(30-24)36-17-25(32)29-20-6-3-5-19(13-20)16-28/h3-15H,17H2,1-2H3,(H,29,32)/b24-14-
InChIKeyBNJBPKZSLSSSEN-OYKKKHCWSA-N
XLogP4.69
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3,5-dimethoxyphenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16533228
N-(cyclohexylmethyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16507183
N,N-diethyl-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2619498
2-[(4Z)-1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 16507204
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-[1-(3-methoxyphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 4812040
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3592629
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 2537727
3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 3963368

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (CID 16507180) is N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is COc1ccc(/C=C2\N=C(SCC(=O)Nc3cccc(C#N)c3)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
The InChIKey is BNJBPKZSLSSSEN-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-34-22-11-9-18(10-12-22)14-24-26(33)31(21-7-4-8-23(15-21)35-2)27(30-24)36-17-25(32)29-20-6-3-5-19(13-20)16-28/h3-15H,17H2,1-2H3,(H,29,32)/b24-14-.
What are the key properties of N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?
N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 498.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 16507180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).