5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole

C14H13N3O2S — CID 97444499

IUPAC5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
SMILESCc1nc2cc(-c3nc([C@H]4CCOC4)no3)ccc2s1
InChIInChI=1S/C14H13N3O2S/c1-8-15-11-6-9(2-3-12(11)20-8)14-16-13(17-19-14)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyVHBQGKGXOYIILC-JTQLQIEISA-N
MW287.34 g/mol
LogP3.16
Rot. Bonds2

About 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole

5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole (PubChem CID 97444499) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
PubChem CID97444499
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
SMILESCc1nc2cc(-c3nc([C@H]4CCOC4)no3)ccc2s1
InChIInChI=1S/C14H13N3O2S/c1-8-15-11-6-9(2-3-12(11)20-8)14-16-13(17-19-14)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyVHBQGKGXOYIILC-JTQLQIEISA-N
XLogP3.16
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole (CID 97444499) is 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole is Cc1nc2cc(-c3nc([C@H]4CCOC4)no3)ccc2s1.
What is the InChIKey of 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
The InChIKey is VHBQGKGXOYIILC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-15-11-6-9(2-3-12(11)20-8)14-16-13(17-19-14)10-4-5-18-7-10/h2-3,6,10H,4-5,7H2,1H3/t10-/m0/s1.
What are the key properties of 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole?
5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole has a molecular weight of 287.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97444499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).