2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C25H27Cl2N3O4S — CID 59983262

About 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983262) has the molecular formula C25H27Cl2N3O4S and a molecular weight of 536.48 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 59983262
• Molecular Formula: C25H27Cl2N3O4S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.11
• IUPAC Name: 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: COCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(Cl)cc2Cl)c1C
• InChI: InChI=1S/C25H27Cl2N3O4S/c1-15-21(23(31)28-20-11-8-17(26)14-19(20)27)29-22(30(15)12-5-13-34-4)16-6-9-18(10-7-16)35-25(2,3)24(32)33/h6-11,14H,5,12-13H2,1-4H3,(H,28,31)(H,32,33)
• InChIKey: CGUBSDFQKRCSBM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983262) is 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(Cl)cc2Cl)c1C.

What is the InChIKey of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is CGUBSDFQKRCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4S/c1-15-21(23(31)28-20-11-8-17(26)14-19(20)27)29-22(30(15)12-5-13-34-4)16-6-9-18(10-7-16)35-25(2,3)24(32)33/h6-11,14H,5,12-13H2,1-4H3,(H,28,31)(H,32,33).

What are the key properties of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 536.48 g/mol, XLogP of 6.41, 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]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).