methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate

C33H27Cl2N3O3S — CID 67118311

IUPACmethyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate
SMILESCOC(=O)CNc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(-c3ccc(C(C)=O)s3)cc2)cc1
InChIInChI=1S/C33H27Cl2N3O3S/c1-21(39)30-14-15-31(42-30)24-8-3-22(4-9-24)7-16-32-37-29(27-13-10-25(34)17-28(27)35)20-38(32)19-23-5-11-26(12-6-23)36-18-33(40)41-2/h3-17,20,36H,18-19H2,1-2H3/b16-7+
InChIKeyJUEJLZPHZAXDKL-FRKPEAEDSA-N
MW616.57 g/mol
LogP8.59
Rot. Bonds10

About methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate

methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate (PubChem CID 67118311) has the molecular formula C33H27Cl2N3O3S and a molecular weight of 616.57 g/mol. Its IUPAC name is methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate
PubChem CID67118311
Molecular FormulaC33H27Cl2N3O3S
Molecular Weight616.57 g/mol
Exact Mass615.12
IUPAC Namemethyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate
SMILESCOC(=O)CNc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(-c3ccc(C(C)=O)s3)cc2)cc1
InChIInChI=1S/C33H27Cl2N3O3S/c1-21(39)30-14-15-31(42-30)24-8-3-22(4-9-24)7-16-32-37-29(27-13-10-25(34)17-28(27)35)20-38(32)19-23-5-11-26(12-6-23)36-18-33(40)41-2/h3-17,20,36H,18-19H2,1-2H3/b16-7+
InChIKeyJUEJLZPHZAXDKL-FRKPEAEDSA-N
XLogP8.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate?
The IUPAC name of methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate (CID 67118311) is methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate?
The canonical SMILES for methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate is COC(=O)CNc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(-c3ccc(C(C)=O)s3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate?
The InChIKey is JUEJLZPHZAXDKL-FRKPEAEDSA-N. The full InChI is InChI=1S/C33H27Cl2N3O3S/c1-21(39)30-14-15-31(42-30)24-8-3-22(4-9-24)7-16-32-37-29(27-13-10-25(34)17-28(27)35)20-38(32)19-23-5-11-26(12-6-23)36-18-33(40)41-2/h3-17,20,36H,18-19H2,1-2H3/b16-7+.
What are the key properties of methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate?
methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate has a molecular weight of 616.57 g/mol, XLogP of 8.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[(E)-2-[4-(5-acetylthiophen-2-yl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]anilino]acetate is sourced from PubChem (CID 67118311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).