5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C33H34N4O7S — CID 139846164

About 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139846164) has the molecular formula C33H34N4O7S and a molecular weight of 630.72 g/mol. Its IUPAC name is 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 139846164
• Molecular Formula: C33H34N4O7S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.21
• IUPAC Name: 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(C)c2c(c(C)c1O)C(=NO)CC(C)(COc1ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c1)O2
• InChI: InChI=1S/C33H34N4O7S/c1-17-18(2)30-28(19(3)29(17)38)24(36-41)14-33(4,44-30)16-43-22-10-11-23-25(13-22)37(5)27(34-23)15-42-21-8-6-20(7-9-21)12-26-31(39)35-32(40)45-26/h6-11,13,26,38,41H,12,14-16H2,1-5H3,(H,35,39,40)
• InChIKey: YICSQXASTGLRTM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139846164) is 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1c(C)c2c(c(C)c1O)C(=NO)CC(C)(COc1ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c1)O2.

What is the InChIKey of 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YICSQXASTGLRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O7S/c1-17-18(2)30-28(19(3)29(17)38)24(36-41)14-33(4,44-30)16-43-22-10-11-23-25(13-22)37(5)27(34-23)15-42-21-8-6-20(7-9-21)12-26-31(39)35-32(40)45-26/h6-11,13,26,38,41H,12,14-16H2,1-5H3,(H,35,39,40).

What are the key properties of 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 630.72 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139846164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).