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

C23H15N3O3S — CID 7417926

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H15N3O3S/c27-23(28-14-20-25-26-21(29-20)15-8-2-1-3-9-15)17-11-5-4-10-16(17)22-24-18-12-6-7-13-19(18)30-22/h1-13H,14H2
InChIKeyAQMOCFFZYSWGMO-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.37
Rot. Bonds5

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 7417926) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID7417926
Molecular FormulaC23H15N3O3S
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C23H15N3O3S/c27-23(28-14-20-25-26-21(29-20)15-8-2-1-3-9-15)17-11-5-4-10-16(17)22-24-18-12-6-7-13-19(18)30-22/h1-13H,14H2
InChIKeyAQMOCFFZYSWGMO-UHFFFAOYSA-N
XLogP5.37
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513152
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl quinoxaline-2-carboxylate
CID 8610510
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135774565
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2647320
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581513
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731970
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
CID 39920834
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate (CID 7417926) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is AQMOCFFZYSWGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3S/c27-23(28-14-20-25-26-21(29-20)15-8-2-1-3-9-15)17-11-5-4-10-16(17)22-24-18-12-6-7-13-19(18)30-22/h1-13H,14H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 413.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 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-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 7417926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).