2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid

C44H38N4O3S — CID 89435865

About 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid

2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 89435865) has the molecular formula C44H38N4O3S and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid
• PubChem CID: 89435865
• Molecular Formula: C44H38N4O3S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.27
• IUPAC Name: 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CC5N=C(SCC(=O)O)NC5=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C44H38N4O3S/c1-30-8-18-36(19-9-30)47(35-6-4-3-5-7-35)39-24-14-33(15-25-39)34-16-26-40(27-17-34)48(37-20-10-31(2)11-21-37)38-22-12-32(13-23-38)28-41-43(51)46-44(45-41)52-29-42(49)50/h3-27,41H,28-29H2,1-2H3,(H,49,50)(H,45,46,51)
• InChIKey: JYZDTFGLRYSTHY-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid (CID 89435865) is 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid is Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CC5N=C(SCC(=O)O)NC5=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?

The InChIKey is JYZDTFGLRYSTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O3S/c1-30-8-18-36(19-9-30)47(35-6-4-3-5-7-35)39-24-14-33(15-25-39)34-16-26-40(27-17-34)48(37-20-10-31(2)11-21-37)38-22-12-32(13-23-38)28-41-43(51)46-44(45-41)52-29-42(49)50/h3-27,41H,28-29H2,1-2H3,(H,49,50)(H,45,46,51).

What are the key properties of 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid?

2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 702.88 g/mol, XLogP of 10.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 89435865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).