5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H23N3O5S — CID 18461405

IUPAC5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(O)ccc1Oc1ccc2nc(C(C)Oc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1
InChIInChI=1S/C26H23N3O5S/c1-14-11-17(30)5-10-22(14)34-19-8-9-20-21(13-19)28-24(27-20)15(2)33-18-6-3-16(4-7-18)12-23-25(31)29-26(32)35-23/h3-11,13,15,23,30H,12H2,1-2H3,(H,27,28)(H,29,31,32)
InChIKeyMEKKRQCXVIDUQJ-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.40
Rot. Bonds7

About 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18461405) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID18461405
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(O)ccc1Oc1ccc2nc(C(C)Oc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1
InChIInChI=1S/C26H23N3O5S/c1-14-11-17(30)5-10-22(14)34-19-8-9-20-21(13-19)28-24(27-20)15(2)33-18-6-3-16(4-7-18)12-23-25(31)29-26(32)35-23/h3-11,13,15,23,30H,12H2,1-2H3,(H,27,28)(H,29,31,32)
InChIKeyMEKKRQCXVIDUQJ-UHFFFAOYSA-N
XLogP5.40
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18461405) is 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(O)ccc1Oc1ccc2nc(C(C)Oc3ccc(CC4SC(=O)NC4=O)cc3)[nH]c2c1.
What is the InChIKey of 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MEKKRQCXVIDUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-14-11-17(30)5-10-22(14)34-19-8-9-20-21(13-19)28-24(27-20)15(2)33-18-6-3-16(4-7-18)12-23-25(31)29-26(32)35-23/h3-11,13,15,23,30H,12H2,1-2H3,(H,27,28)(H,29,31,32).
What are the key properties of 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 489.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[6-(4-hydroxy-2-methylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18461405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).