2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid

C48H41N5O6S2 — CID 136504935

IUPAC2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(N(c2ccc(/C=C/c3ccc(/C=C4\N=C(SCC(=O)O)NC4=O)cc3)cc2)c2ccc(/C=C/c3ccc(CC4N=C(SCC(=O)O)NC4=O)cc3)cc2)c(C)c1
InChIInChI=1S/C48H41N5O6S2/c1-30-3-24-42(31(2)25-30)53(38-20-16-34(17-21-38)6-4-32-8-12-36(13-9-32)26-40-45(58)51-47(49-40)60-28-43(54)55)39-22-18-35(19-23-39)7-5-33-10-14-37(15-11-33)27-41-46(59)52-48(50-41)61-29-44(56)57/h3-26,41H,27-29H2,1-2H3,(H,54,55)(H,56,57)(H,49,51,58)(H,50,52,59)/b6-4+,7-5+,40-26-
InChIKeyMCWMYLUMPJMDAL-ZCLKWQHVSA-N
MW848.02 g/mol
LogP8.97
Rot. Bonds14

About 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid

2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 136504935) has the molecular formula C48H41N5O6S2 and a molecular weight of 848.02 g/mol. Its IUPAC name is 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid
PubChem CID136504935
Molecular FormulaC48H41N5O6S2
Molecular Weight848.02 g/mol
Exact Mass847.25
IUPAC Name2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid
SMILESCc1ccc(N(c2ccc(/C=C/c3ccc(/C=C4\N=C(SCC(=O)O)NC4=O)cc3)cc2)c2ccc(/C=C/c3ccc(CC4N=C(SCC(=O)O)NC4=O)cc3)cc2)c(C)c1
InChIInChI=1S/C48H41N5O6S2/c1-30-3-24-42(31(2)25-30)53(38-20-16-34(17-21-38)6-4-32-8-12-36(13-9-32)26-40-45(58)51-47(49-40)60-28-43(54)55)39-22-18-35(19-23-39)7-5-33-10-14-37(15-11-33)27-41-46(59)52-48(50-41)61-29-44(56)57/h3-26,41H,27-29H2,1-2H3,(H,54,55)(H,56,57)(H,49,51,58)(H,50,52,59)/b6-4+,7-5+,40-26-
InChIKeyMCWMYLUMPJMDAL-ZCLKWQHVSA-N
XLogP8.97
TPSA160.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.02
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid (CID 136504935) is 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid is Cc1ccc(N(c2ccc(/C=C/c3ccc(/C=C4\N=C(SCC(=O)O)NC4=O)cc3)cc2)c2ccc(/C=C/c3ccc(CC4N=C(SCC(=O)O)NC4=O)cc3)cc2)c(C)c1.
What is the InChIKey of 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is MCWMYLUMPJMDAL-ZCLKWQHVSA-N. The full InChI is InChI=1S/C48H41N5O6S2/c1-30-3-24-42(31(2)25-30)53(38-20-16-34(17-21-38)6-4-32-8-12-36(13-9-32)26-40-45(58)51-47(49-40)60-28-43(54)55)39-22-18-35(19-23-39)7-5-33-10-14-37(15-11-33)27-41-46(59)52-48(50-41)61-29-44(56)57/h3-26,41H,27-29H2,1-2H3,(H,54,55)(H,56,57)(H,49,51,58)(H,50,52,59)/b6-4+,7-5+,40-26-.
What are the key properties of 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?
2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 848.02 g/mol, XLogP of 8.97, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136504935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).