(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate

C24H18N4O3S — CID 39920834

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H18N4O3S/c29-23(30-14-21-27-28-22(31-21)16-8-2-1-3-9-16)18-11-5-4-10-17(18)15-32-24-25-19-12-6-7-13-20(19)26-24/h1-13H,14-15H2,(H,25,26)
InChIKeyPAVKYBAXBALZMV-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.26
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate (PubChem CID 39920834) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
PubChem CID39920834
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H18N4O3S/c29-23(30-14-21-27-28-22(31-21)16-8-2-1-3-9-16)18-11-5-4-10-17(18)15-32-24-25-19-12-6-7-13-20(19)26-24/h1-13H,14-15H2,(H,25,26)
InChIKeyPAVKYBAXBALZMV-UHFFFAOYSA-N
XLogP5.26
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
4-[5-(1H-benzimidazol-2-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenol
CID 135923343
2-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 35431011
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607109
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135543455
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 7417926
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 653645
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
CID 16520769
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
CID 78796351
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135774565
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(carbamoylamino)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate (CID 39920834) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is PAVKYBAXBALZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-23(30-14-21-27-28-22(31-21)16-8-2-1-3-9-16)18-11-5-4-10-17(18)15-32-24-25-19-12-6-7-13-20(19)26-24/h1-13H,14-15H2,(H,25,26).
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 442.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 39920834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).