2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C29H27Cl2N3O4S — CID 59983297

About 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983297) has the molecular formula C29H27Cl2N3O4S and a molecular weight of 584.53 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 59983297
• Molecular Formula: C29H27Cl2N3O4S
• Molecular Weight: 584.53 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)nc(-c2ccc(SC(C)(C)C(=O)O)cc2)n1CCOc1ccccc1
• InChI: InChI=1S/C29H27Cl2N3O4S/c1-18-25(27(35)32-24-14-11-20(30)17-23(24)31)33-26(34(18)15-16-38-21-7-5-4-6-8-21)19-9-12-22(13-10-19)39-29(2,3)28(36)37/h4-14,17H,15-16H2,1-3H3,(H,32,35)(H,36,37)
• InChIKey: ANKCNVFPKGRAOJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983297) is 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)nc(-c2ccc(SC(C)(C)C(=O)O)cc2)n1CCOc1ccccc1.

What is the InChIKey of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is ANKCNVFPKGRAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O4S/c1-18-25(27(35)32-24-14-11-20(30)17-23(24)31)33-26(34(18)15-16-38-21-7-5-4-6-8-21)19-9-12-22(13-10-19)39-29(2,3)28(36)37/h4-14,17H,15-16H2,1-3H3,(H,32,35)(H,36,37).

What are the key properties of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 584.53 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).