2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C25H28FN3O4S — CID 59983308

About 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983308) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 59983308
• Molecular Formula: C25H28FN3O4S
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.18
• IUPAC Name: 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(F)cc2C)c1C
• InChI: InChI=1S/C25H28FN3O4S/c1-15-14-18(26)8-11-20(15)27-23(30)21-16(2)29(12-13-33-5)22(28-21)17-6-9-19(10-7-17)34-25(3,4)24(31)32/h6-11,14H,12-13H2,1-5H3,(H,27,30)(H,31,32)
• InChIKey: IWHWYZZYAZMXTC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983308) is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(F)cc2C)c1C.

What is the InChIKey of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is IWHWYZZYAZMXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-15-14-18(26)8-11-20(15)27-23(30)21-16(2)29(12-13-33-5)22(28-21)17-6-9-19(10-7-17)34-25(3,4)24(31)32/h6-11,14H,12-13H2,1-5H3,(H,27,30)(H,31,32).

What are the key properties of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).