3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid

C27H25N3O5S — CID 23804202

IUPAC3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-c2nc(SCCC(=O)Nc3cccc(C(=O)O)c3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25N3O5S/c1-34-21-10-6-17(7-11-21)24-25(18-8-12-22(35-2)13-9-18)30-27(29-24)36-15-14-23(31)28-20-5-3-4-19(16-20)26(32)33/h3-13,16H,14-15H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyMJYTZXDMPNXIEQ-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.58
Rot. Bonds10

About 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid

3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid (PubChem CID 23804202) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
PubChem CID23804202
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
SMILESCOc1ccc(-c2nc(SCCC(=O)Nc3cccc(C(=O)O)c3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25N3O5S/c1-34-21-10-6-17(7-11-21)24-25(18-8-12-22(35-2)13-9-18)30-27(29-24)36-15-14-23(31)28-20-5-3-4-19(16-20)26(32)33/h3-13,16H,14-15H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)
InChIKeyMJYTZXDMPNXIEQ-UHFFFAOYSA-N
XLogP5.58
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23804200
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide
CID 23889215
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25049653
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23861401
3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 23973205
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25038153
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25039874
3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
CID 23861371
N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide
CID 21104898
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23804159
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 23775094
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 23775143

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid (CID 23804202) is 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid is COc1ccc(-c2nc(SCCC(=O)Nc3cccc(C(=O)O)c3)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid?
The InChIKey is MJYTZXDMPNXIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-34-21-10-6-17(7-11-21)24-25(18-8-12-22(35-2)13-9-18)30-27(29-24)36-15-14-23(31)28-20-5-3-4-19(16-20)26(32)33/h3-13,16H,14-15H2,1-2H3,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid?
3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid has a molecular weight of 503.58 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23804202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).