4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid

C21H18FN3O4S — CID 129110724

About 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid

4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid (PubChem CID 129110724) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid
• PubChem CID: 129110724
• Molecular Formula: C21H18FN3O4S
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.10
• IUPAC Name: 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid
• SMILES: COC[C@]1(C)C(=O)N(c2ccc(C#N)c(C)c2)C(=S)N1c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C21H18FN3O4S/c1-12-8-14(5-4-13(12)10-23)24-19(28)21(2,11-29-3)25(20(24)30)15-6-7-16(18(26)27)17(22)9-15/h4-9H,11H2,1-3H3,(H,26,27)/t21-/m1/s1
• InChIKey: RVWULPHUZYDPME-OAQYLSRUSA-N
• XLogP: 3.25
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid?

The IUPAC name of 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid (CID 129110724) is 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid is COC[C@]1(C)C(=O)N(c2ccc(C#N)c(C)c2)C(=S)N1c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid?

The InChIKey is RVWULPHUZYDPME-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-12-8-14(5-4-13(12)10-23)24-19(28)21(2,11-29-3)25(20(24)30)15-6-7-16(18(26)27)17(22)9-15/h4-9H,11H2,1-3H3,(H,26,27)/t21-/m1/s1.

What are the key properties of 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid?

4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid has a molecular weight of 427.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-3-(4-cyano-3-methylphenyl)-5-(methoxymethyl)-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 129110724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).