6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole

C19H12F2N2OS — CID 90095319

IUPAC6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole
SMILESFC(F)Oc1cccc(-c2ncccc2-c2ccc3ncsc3c2)c1
InChIInChI=1S/C19H12F2N2OS/c20-19(21)24-14-4-1-3-13(9-14)18-15(5-2-8-22-18)12-6-7-16-17(10-12)25-11-23-16/h1-11,19H
InChIKeyYRGPRYKHCMEFDI-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.63
Rot. Bonds4

About 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole

6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole (PubChem CID 90095319) has the molecular formula C19H12F2N2OS and a molecular weight of 354.38 g/mol. Its IUPAC name is 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole
PubChem CID90095319
Molecular FormulaC19H12F2N2OS
Molecular Weight354.38 g/mol
Exact Mass354.06
IUPAC Name6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole
SMILESFC(F)Oc1cccc(-c2ncccc2-c2ccc3ncsc3c2)c1
InChIInChI=1S/C19H12F2N2OS/c20-19(21)24-14-4-1-3-13(9-14)18-15(5-2-8-22-18)12-6-7-16-17(10-12)25-11-23-16/h1-11,19H
InChIKeyYRGPRYKHCMEFDI-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole (CID 90095319) is 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole is FC(F)Oc1cccc(-c2ncccc2-c2ccc3ncsc3c2)c1.
What is the InChIKey of 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is YRGPRYKHCMEFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2OS/c20-19(21)24-14-4-1-3-13(9-14)18-15(5-2-8-22-18)12-6-7-16-17(10-12)25-11-23-16/h1-11,19H.
What are the key properties of 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole?
6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 354.38 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 90095319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).