2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole

C12H12F2N2S2 — CID 171327048

IUPAC2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole
SMILESCSc1ccc2nc(N3CC(C(F)F)C3)sc2c1
InChIInChI=1S/C12H12F2N2S2/c1-17-8-2-3-9-10(4-8)18-12(15-9)16-5-7(6-16)11(13)14/h2-4,7,11H,5-6H2,1H3
InChIKeyFNWTZYLYZOFMND-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.72
Rot. Bonds3

About 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole

2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole (PubChem CID 171327048) has the molecular formula C12H12F2N2S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole
PubChem CID171327048
Molecular FormulaC12H12F2N2S2
Molecular Weight286.37 g/mol
Exact Mass286.04
IUPAC Name2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole
SMILESCSc1ccc2nc(N3CC(C(F)F)C3)sc2c1
InChIInChI=1S/C12H12F2N2S2/c1-17-8-2-3-9-10(4-8)18-12(15-9)16-5-7(6-16)11(13)14/h2-4,7,11H,5-6H2,1H3
InChIKeyFNWTZYLYZOFMND-UHFFFAOYSA-N
XLogP3.72
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole (CID 171327048) is 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole is CSc1ccc2nc(N3CC(C(F)F)C3)sc2c1.
What is the InChIKey of 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole?
The InChIKey is FNWTZYLYZOFMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S2/c1-17-8-2-3-9-10(4-8)18-12(15-9)16-5-7(6-16)11(13)14/h2-4,7,11H,5-6H2,1H3.
What are the key properties of 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole?
2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole has a molecular weight of 286.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 171327048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).