3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol

C22H18FN3OS — CID 68990420

IUPAC3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol
SMILESOc1cccc(C2CCCN2c2nc3ccc(-c4ccnc(F)c4)cc3s2)c1
InChIInChI=1S/C22H18FN3OS/c23-21-13-15(8-9-24-21)14-6-7-18-20(12-14)28-22(25-18)26-10-2-5-19(26)16-3-1-4-17(27)11-16/h1,3-4,6-9,11-13,19,27H,2,5,10H2
InChIKeyBLALFWBGPOIRMI-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.54
Rot. Bonds3

About 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol

3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol (PubChem CID 68990420) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol.

Molecular Properties

Compound Name3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol
PubChem CID68990420
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol
SMILESOc1cccc(C2CCCN2c2nc3ccc(-c4ccnc(F)c4)cc3s2)c1
InChIInChI=1S/C22H18FN3OS/c23-21-13-15(8-9-24-21)14-6-7-18-20(12-14)28-22(25-18)26-10-2-5-19(26)16-3-1-4-17(27)11-16/h1,3-4,6-9,11-13,19,27H,2,5,10H2
InChIKeyBLALFWBGPOIRMI-UHFFFAOYSA-N
XLogP5.54
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol?
The IUPAC name of 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol (CID 68990420) is 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol.
What is the SMILES notation for 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol?
The canonical SMILES for 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol is Oc1cccc(C2CCCN2c2nc3ccc(-c4ccnc(F)c4)cc3s2)c1.
What is the InChIKey of 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol?
The InChIKey is BLALFWBGPOIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c23-21-13-15(8-9-24-21)14-6-7-18-20(12-14)28-22(25-18)26-10-2-5-19(26)16-3-1-4-17(27)11-16/h1,3-4,6-9,11-13,19,27H,2,5,10H2.
What are the key properties of 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol?
3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol has a molecular weight of 391.47 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidin-2-yl]phenol is sourced from PubChem (CID 68990420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).