2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol

C19H14FN3OS — CID 171807248

IUPAC2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol
SMILESOc1cc(F)ccc1CNc1ncccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H14FN3OS/c20-13-8-7-12(16(24)10-13)11-22-18-14(4-3-9-21-18)19-23-15-5-1-2-6-17(15)25-19/h1-10,24H,11H2,(H,21,22)
InChIKeyLOZQWZVQORTZEE-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.82
Rot. Bonds4

About 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol

2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol (PubChem CID 171807248) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol
PubChem CID171807248
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol
SMILESOc1cc(F)ccc1CNc1ncccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H14FN3OS/c20-13-8-7-12(16(24)10-13)11-22-18-14(4-3-9-21-18)19-23-15-5-1-2-6-17(15)25-19/h1-10,24H,11H2,(H,21,22)
InChIKeyLOZQWZVQORTZEE-UHFFFAOYSA-N
XLogP4.82
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol?
The IUPAC name of 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol (CID 171807248) is 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol.
What is the SMILES notation for 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol?
The canonical SMILES for 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol is Oc1cc(F)ccc1CNc1ncccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol?
The InChIKey is LOZQWZVQORTZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS/c20-13-8-7-12(16(24)10-13)11-22-18-14(4-3-9-21-18)19-23-15-5-1-2-6-17(15)25-19/h1-10,24H,11H2,(H,21,22).
What are the key properties of 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol?
2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol has a molecular weight of 351.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol is sourced from PubChem (CID 171807248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).