4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid

C25H21N3O3S — CID 23942557

IUPAC4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21N3O3S/c1-16(23(29)26-20-14-12-19(13-15-20)24(30)31)32-25-27-21(17-8-4-2-5-9-17)22(28-25)18-10-6-3-7-11-18/h2-16H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyKWJLWUBUCCVRGC-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.56
Rot. Bonds7

About 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid

4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 23942557) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
PubChem CID23942557
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21N3O3S/c1-16(23(29)26-20-14-12-19(13-15-20)24(30)31)32-25-27-21(17-8-4-2-5-9-17)22(28-25)18-10-6-3-7-11-18/h2-16H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyKWJLWUBUCCVRGC-UHFFFAOYSA-N
XLogP5.56
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 23970510
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 9457048
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25046340
4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23998325
ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
CID 23886555
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoate
CID 6919625
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25038305
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25045818
methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 4033364
N-(5-chloro-2-methoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 23858757
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid (CID 23942557) is 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
The InChIKey is KWJLWUBUCCVRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16(23(29)26-20-14-12-19(13-15-20)24(30)31)32-25-27-21(17-8-4-2-5-9-17)22(28-25)18-10-6-3-7-11-18/h2-16H,1H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid?
4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid has a molecular weight of 443.53 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23942557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).