4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile

C26H20N4O4S — CID 18461293

IUPAC4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile
SMILESCC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc(C#N)cc3)cc2[nH]1
InChIInChI=1S/C26H20N4O4S/c1-15(33-18-6-2-16(3-7-18)12-23-25(31)30-26(32)35-23)24-28-21-11-10-20(13-22(21)29-24)34-19-8-4-17(14-27)5-9-19/h2-11,13,15,23H,12H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyUGZYBEMALVTRNI-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.26
Rot. Bonds7

About 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile

4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile (PubChem CID 18461293) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile
PubChem CID18461293
Molecular FormulaC26H20N4O4S
Molecular Weight484.54 g/mol
Exact Mass484.12
IUPAC Name4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile
SMILESCC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc(C#N)cc3)cc2[nH]1
InChIInChI=1S/C26H20N4O4S/c1-15(33-18-6-2-16(3-7-18)12-23-25(31)30-26(32)35-23)24-28-21-11-10-20(13-22(21)29-24)34-19-8-4-17(14-27)5-9-19/h2-11,13,15,23H,12H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyUGZYBEMALVTRNI-UHFFFAOYSA-N
XLogP5.26
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
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 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile?
The IUPAC name of 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile (CID 18461293) is 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile is CC(Oc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccc(Oc3ccc(C#N)cc3)cc2[nH]1.
What is the InChIKey of 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile?
The InChIKey is UGZYBEMALVTRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-15(33-18-6-2-16(3-7-18)12-23-25(31)30-26(32)35-23)24-28-21-11-10-20(13-22(21)29-24)34-19-8-4-17(14-27)5-9-19/h2-11,13,15,23H,12H2,1H3,(H,28,29)(H,30,31,32).
What are the key properties of 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile?
4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile has a molecular weight of 484.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3H-benzimidazol-5-yl]oxy]benzonitrile is sourced from PubChem (CID 18461293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).