N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

About N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 2407666) has the molecular formula C28H26ClN3O3S and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name	N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
PubChem CID	2407666
Molecular Formula	C28H26ClN3O3S
Molecular Weight	520.05 g/mol
Exact Mass	519.14
IUPAC Name	N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
SMILES	COc1ccc(/C=C2\N=C(SCC(=O)NCc3ccccc3Cl)N(c3cc(C)cc(C)c3)C2=O)cc1
InChI	InChI=1S/C28H26ClN3O3S/c1-18-12-19(2)14-22(13-18)32-27(34)25(15-20-8-10-23(35-3)11-9-20)31-28(32)36-17-26(33)30-16-21-6-4-5-7-24(21)29/h4-15H,16-17H2,1-3H3,(H,30,33)/b25-15-
InChIKey	NZWFTPQMDVCYFO-MYYYXRDXSA-N
XLogP	5.76
TPSA	71.00 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.05
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (CID 2407666) is N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is COc1ccc(/C=C2\N=C(SCC(=O)NCc3ccccc3Cl)N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

The InChIKey is NZWFTPQMDVCYFO-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-18-12-19(2)14-22(13-18)32-27(34)25(15-20-8-10-23(35-3)11-9-20)31-28(32)36-17-26(33)30-16-21-6-4-5-7-24(21)29/h4-15H,16-17H2,1-3H3,(H,30,33)/b25-15-.

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 520.05 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 2407666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).