(5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C30H31N3O4S — CID 158352820

About (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 158352820) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 158352820
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)Cc1cccc(Oc2ccc3nc(COc4ccc(C[C@@]5(C)SC(=O)NC5=O)cc4)n(C)c3c2)c1
• InChI: InChI=1S/C30H31N3O4S/c1-19(2)14-21-6-5-7-23(15-21)37-24-12-13-25-26(16-24)33(4)27(31-25)18-36-22-10-8-20(9-11-22)17-30(3)28(34)32-29(35)38-30/h5-13,15-16,19H,14,17-18H2,1-4H3,(H,32,34,35)/t30-/m1/s1
• InChIKey: OUNISLQMGZTBSY-SSEXGKCCSA-N
• XLogP: 6.43
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 158352820) is (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)Cc1cccc(Oc2ccc3nc(COc4ccc(C[C@@]5(C)SC(=O)NC5=O)cc4)n(C)c3c2)c1.

What is the InChIKey of (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is OUNISLQMGZTBSY-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-19(2)14-21-6-5-7-23(15-21)37-24-12-13-25-26(16-24)33(4)27(31-25)18-36-22-10-8-20(9-11-22)17-30(3)28(34)32-29(35)38-30/h5-13,15-16,19H,14,17-18H2,1-4H3,(H,32,34,35)/t30-/m1/s1.

What are the key properties of (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

(5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.66 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-methyl-5-[[4-[[1-methyl-6-[3-(2-methylpropyl)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158352820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).