3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H19N5O3S — CID 167887802

IUPAC3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)c1
InChIInChI=1S/C26H19N5O3S/c32-23-15-35-26(33)31(23)14-18-6-4-8-20(12-18)25-28-24(29-34-25)19-7-3-5-17(11-19)13-30-16-27-21-9-1-2-10-22(21)30/h1-12,16H,13-15H2
InChIKeyMITLSCHSBYOXPI-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.00
Rot. Bonds6

About 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 167887802) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID167887802
Molecular FormulaC26H19N5O3S
Molecular Weight481.54 g/mol
Exact Mass481.12
IUPAC Name3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)c1
InChIInChI=1S/C26H19N5O3S/c32-23-15-35-26(33)31(23)14-18-6-4-8-20(12-18)25-28-24(29-34-25)19-7-3-5-17(11-19)13-30-16-27-21-9-1-2-10-22(21)30/h1-12,16H,13-15H2
InChIKeyMITLSCHSBYOXPI-UHFFFAOYSA-N
XLogP5.00
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
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 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 167887802) is 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1Cc1cccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)c1.
What is the InChIKey of 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MITLSCHSBYOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3S/c32-23-15-35-26(33)31(23)14-18-6-4-8-20(12-18)25-28-24(29-34-25)19-7-3-5-17(11-19)13-30-16-27-21-9-1-2-10-22(21)30/h1-12,16H,13-15H2.
What are the key properties of 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 481.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 167887802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).