[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone

C24H17FN4O2S — CID 118322813

IUPAC[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone
SMILESO=C(c1nnc(NCCc2ccccc2)o1)c1nc2ccc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C24H17FN4O2S/c25-18-9-6-16(7-10-18)17-8-11-19-20(14-17)32-23(27-19)21(30)22-28-29-24(31-22)26-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,26,29)
InChIKeyDFXCPTHPJKXZMY-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.37
Rot. Bonds7

About [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone

[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 118322813) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone
PubChem CID118322813
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Name[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone
SMILESO=C(c1nnc(NCCc2ccccc2)o1)c1nc2ccc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C24H17FN4O2S/c25-18-9-6-16(7-10-18)17-8-11-19-20(14-17)32-23(27-19)21(30)22-28-29-24(31-22)26-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,26,29)
InChIKeyDFXCPTHPJKXZMY-UHFFFAOYSA-N
XLogP5.37
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone?
The IUPAC name of [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone (CID 118322813) is [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone.
What is the SMILES notation for [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone?
The canonical SMILES for [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone is O=C(c1nnc(NCCc2ccccc2)o1)c1nc2ccc(-c3ccc(F)cc3)cc2s1.
What is the InChIKey of [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is DFXCPTHPJKXZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-18-9-6-16(7-10-18)17-8-11-19-20(14-17)32-23(27-19)21(30)22-28-29-24(31-22)26-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,26,29).
What are the key properties of [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone?
[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 444.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-[5-(2-phenylethylamino)-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 118322813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).