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

C24H17N3O3S2 — CID 16513152

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17N3O3S2/c28-23(29-14-21-26-27-22(30-21)17-6-2-1-3-7-17)18-12-10-16(11-13-18)15-31-24-25-19-8-4-5-9-20(19)32-24/h1-13H,14-15H2
InChIKeyKJQQMPCLZFTDIZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.00
Rot. Bonds7

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 16513152) has the molecular formula C24H17N3O3S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
PubChem CID16513152
Molecular FormulaC24H17N3O3S2
Molecular Weight459.55 g/mol
Exact Mass459.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17N3O3S2/c28-23(29-14-21-26-27-22(30-21)17-6-2-1-3-7-17)18-12-10-16(11-13-18)15-31-24-25-19-8-4-5-9-20(19)32-24/h1-13H,14-15H2
InChIKeyKJQQMPCLZFTDIZ-UHFFFAOYSA-N
XLogP6.00
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 16513152) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is KJQQMPCLZFTDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S2/c28-23(29-14-21-26-27-22(30-21)17-6-2-1-3-7-17)18-12-10-16(11-13-18)15-31-24-25-19-8-4-5-9-20(19)32-24/h1-13H,14-15H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 459.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 16513152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).