methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate

C25H21N3O3S — CID 39922393

IUPACmethyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C25H21N3O3S/c1-31-24(30)19-14-8-9-15-20(19)26-21(29)16-32-25-27-22(17-10-4-2-5-11-17)23(28-25)18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,26,29)(H,27,28)
InChIKeyJXPHBZNDQZHRKB-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.26
Rot. Bonds7

About methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 39922393) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID39922393
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Namemethyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C25H21N3O3S/c1-31-24(30)19-14-8-9-15-20(19)26-21(29)16-32-25-27-22(17-10-4-2-5-11-17)23(28-25)18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,26,29)(H,27,28)
InChIKeyJXPHBZNDQZHRKB-UHFFFAOYSA-N
XLogP5.26
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 39757430
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 1286376
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 30052776
N-(3,4-dimethoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2478928
N-(2,6-diethylphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 39759791
N-carbamoyl-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2680510
methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135693598
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2532162
N-(2-acetylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687745
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 14546167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 39922393) is methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JXPHBZNDQZHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-31-24(30)19-14-8-9-15-20(19)26-21(29)16-32-25-27-22(17-10-4-2-5-11-17)23(28-25)18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,26,29)(H,27,28).
What are the key properties of methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 443.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 39922393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).