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

C24H25F2N3O4S — CID 59983247

IUPAC2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O4S/c1-14-20(22(30)28-19-10-7-16(25)13-18(19)26)29(11-12-33-4)21(27-14)15-5-8-17(9-6-15)34-24(2,3)23(31)32/h5-10,13H,11-12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyUIYZEMOETIHMQT-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.99
Rot. Bonds9

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

2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983247) has the molecular formula C24H25F2N3O4S and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983247
Molecular FormulaC24H25F2N3O4S
Molecular Weight489.54 g/mol
Exact Mass489.15
IUPAC Name2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O4S/c1-14-20(22(30)28-19-10-7-16(25)13-18(19)26)29(11-12-33-4)21(27-14)15-5-8-17(9-6-15)34-24(2,3)23(31)32/h5-10,13H,11-12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyUIYZEMOETIHMQT-UHFFFAOYSA-N
XLogP4.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983247) is 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is UIYZEMOETIHMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O4S/c1-14-20(22(30)28-19-10-7-16(25)13-18(19)26)29(11-12-33-4)21(27-14)15-5-8-17(9-6-15)34-24(2,3)23(31)32/h5-10,13H,11-12H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 489.54 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2,4-difluorophenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).