3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid

C25H22N4O2S — CID 54296148

IUPAC3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)O)cc3)n(-c3ccccc3)c2=S)cc1
InChIInChI=1S/C25H22N4O2S/c26-24(27)19-11-13-20(14-12-19)28-16-22(29(25(28)32)21-4-2-1-3-5-21)18-9-6-17(7-10-18)8-15-23(30)31/h1-7,9-14,16H,8,15H2,(H3,26,27)(H,30,31)
InChIKeySAXYPWLWVNRLAQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.97
Rot. Bonds7

About 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid

3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid (PubChem CID 54296148) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
PubChem CID54296148
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)O)cc3)n(-c3ccccc3)c2=S)cc1
InChIInChI=1S/C25H22N4O2S/c26-24(27)19-11-13-20(14-12-19)28-16-22(29(25(28)32)21-4-2-1-3-5-21)18-9-6-17(7-10-18)8-15-23(30)31/h1-7,9-14,16H,8,15H2,(H3,26,27)(H,30,31)
InChIKeySAXYPWLWVNRLAQ-UHFFFAOYSA-N
XLogP4.97
TPSA97.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
CID 22098734
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
CID 18991025
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid
CID 18990961
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid (CID 54296148) is 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)O)cc3)n(-c3ccccc3)c2=S)cc1.
What is the InChIKey of 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid?
The InChIKey is SAXYPWLWVNRLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c26-24(27)19-11-13-20(14-12-19)28-16-22(29(25(28)32)21-4-2-1-3-5-21)18-9-6-17(7-10-18)8-15-23(30)31/h1-7,9-14,16H,8,15H2,(H3,26,27)(H,30,31).
What are the key properties of 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid?
3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid has a molecular weight of 442.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 54296148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).