(5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

C29H29N3O5S — CID 160892113

About (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

(5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 160892113) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 160892113
• Molecular Formula: C29H29N3O5S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.18
• IUPAC Name: (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(C)c(Oc2ccc3nc(COc4ccc(C[C@]5(C)SC(=O)NC5=O)cc4)n(C)c3c2)c(C)c1O
• InChI: InChI=1S/C29H29N3O5S/c1-16-12-17(2)26(18(3)25(16)33)37-21-10-11-22-23(13-21)32(5)24(30-22)15-36-20-8-6-19(7-9-20)14-29(4)27(34)31-28(35)38-29/h6-13,33H,14-15H2,1-5H3,(H,31,34,35)/t29-/m0/s1
• InChIKey: ZKISPWOJSSPKHP-LJAQVGFWSA-N
• XLogP: 5.86
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (CID 160892113) is (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is Cc1cc(C)c(Oc2ccc3nc(COc4ccc(C[C@]5(C)SC(=O)NC5=O)cc4)n(C)c3c2)c(C)c1O.

What is the InChIKey of (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The InChIKey is ZKISPWOJSSPKHP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-16-12-17(2)26(18(3)25(16)33)37-21-10-11-22-23(13-21)32(5)24(30-22)15-36-20-8-6-19(7-9-20)14-29(4)27(34)31-28(35)38-29/h6-13,33H,14-15H2,1-5H3,(H,31,34,35)/t29-/m0/s1.

What are the key properties of (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

(5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 531.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[4-[[6-(3-hydroxy-2,4,6-trimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 160892113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).