[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone

C21H16FN3O2S — CID 55638181

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)on1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H16FN3O2S/c22-14-7-2-1-6-13(14)18-12-16(24-27-18)21(26)25-11-5-9-17(25)20-23-15-8-3-4-10-19(15)28-20/h1-4,6-8,10,12,17H,5,9,11H2
InChIKeyRQYBSIUMHOANQV-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.07
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 55638181) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
PubChem CID55638181
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)on1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H16FN3O2S/c22-14-7-2-1-6-13(14)18-12-16(24-27-18)21(26)25-11-5-9-17(25)20-23-15-8-3-4-10-19(15)28-20/h1-4,6-8,10,12,17H,5,9,11H2
InChIKeyRQYBSIUMHOANQV-UHFFFAOYSA-N
XLogP5.07
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone (CID 55638181) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2ccccc2F)on1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is RQYBSIUMHOANQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-14-7-2-1-6-13(14)18-12-16(24-27-18)21(26)25-11-5-9-17(25)20-23-15-8-3-4-10-19(15)28-20/h1-4,6-8,10,12,17H,5,9,11H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 55638181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).