2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole

C19H12F2N2OS — CID 141184206

IUPAC2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole
SMILESFc1ccc(OCc2nc3cc(-c4ccncc4)ccc3s2)c(F)c1
InChIInChI=1S/C19H12F2N2OS/c20-14-2-3-17(15(21)10-14)24-11-19-23-16-9-13(1-4-18(16)25-19)12-5-7-22-8-6-12/h1-10H,11H2
InChIKeyPOKAEOURAYDCBF-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.22
Rot. Bonds4

About 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole

2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole (PubChem CID 141184206) has the molecular formula C19H12F2N2OS and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole
PubChem CID141184206
Molecular FormulaC19H12F2N2OS
Molecular Weight354.38 g/mol
Exact Mass354.06
IUPAC Name2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole
SMILESFc1ccc(OCc2nc3cc(-c4ccncc4)ccc3s2)c(F)c1
InChIInChI=1S/C19H12F2N2OS/c20-14-2-3-17(15(21)10-14)24-11-19-23-16-9-13(1-4-18(16)25-19)12-5-7-22-8-6-12/h1-10H,11H2
InChIKeyPOKAEOURAYDCBF-UHFFFAOYSA-N
XLogP5.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole?
The IUPAC name of 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole (CID 141184206) is 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole?
The canonical SMILES for 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole is Fc1ccc(OCc2nc3cc(-c4ccncc4)ccc3s2)c(F)c1.
What is the InChIKey of 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole?
The InChIKey is POKAEOURAYDCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2OS/c20-14-2-3-17(15(21)10-14)24-11-19-23-16-9-13(1-4-18(16)25-19)12-5-7-22-8-6-12/h1-10H,11H2.
What are the key properties of 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole?
2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole has a molecular weight of 354.38 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenoxy)methyl]-5-pyridin-4-yl-1,3-benzothiazole is sourced from PubChem (CID 141184206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).