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

C28H28N4O4S — CID 10186152

IUPAC5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Nc1ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-17(2)29-19-6-10-21(11-7-19)36-22-12-13-23-24(15-22)32(3)26(30-23)16-35-20-8-4-18(5-9-20)14-25-27(33)31-28(34)37-25/h4-13,15,17,25,29H,14,16H2,1-3H3,(H,31,33,34)
InChIKeyPYWYPHJCGMBZDT-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.66
Rot. Bonds9

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

5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10186152) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10186152
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)Nc1ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-17(2)29-19-6-10-21(11-7-19)36-22-12-13-23-24(15-22)32(3)26(30-23)16-35-20-8-4-18(5-9-20)14-25-27(33)31-28(34)37-25/h4-13,15,17,25,29H,14,16H2,1-3H3,(H,31,33,34)
InChIKeyPYWYPHJCGMBZDT-UHFFFAOYSA-N
XLogP5.66
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10186152) is 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)Nc1ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1.
What is the InChIKey of 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PYWYPHJCGMBZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-17(2)29-19-6-10-21(11-7-19)36-22-12-13-23-24(15-22)32(3)26(30-23)16-35-20-8-4-18(5-9-20)14-25-27(33)31-28(34)37-25/h4-13,15,17,25,29H,14,16H2,1-3H3,(H,31,33,34).
What are the key properties of 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 516.62 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10186152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).