2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole

C12H12F2N2OS — CID 171326826

IUPAC2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole
SMILESCOc1ccc2sc(N3CC(C(F)F)C3)nc2c1
InChIInChI=1S/C12H12F2N2OS/c1-17-8-2-3-10-9(4-8)15-12(18-10)16-5-7(6-16)11(13)14/h2-4,7,11H,5-6H2,1H3
InChIKeyOMIDNHNKJWIFFI-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.01
Rot. Bonds3

About 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole

2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole (PubChem CID 171326826) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole
PubChem CID171326826
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC Name2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole
SMILESCOc1ccc2sc(N3CC(C(F)F)C3)nc2c1
InChIInChI=1S/C12H12F2N2OS/c1-17-8-2-3-10-9(4-8)15-12(18-10)16-5-7(6-16)11(13)14/h2-4,7,11H,5-6H2,1H3
InChIKeyOMIDNHNKJWIFFI-UHFFFAOYSA-N
XLogP3.01
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole
CID 163349331
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide
CID 121128671
2-[3-(difluoromethyl)azetidin-1-yl]-6-methylsulfanyl-1,3-benzothiazole
CID 171327048
4-[1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine
CID 172900508
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)azetidine-3-carboxamide
CID 121128800
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-prop-2-enylazetidine-3-carboxamide
CID 121128670
N-(4-chlorophenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128719
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-methylphenyl)azetidine-3-carboxamide
CID 121128707
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)azetidine-3-carboxamide
CID 121128799
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,5-dimethylpyrimidin-2-amine
CID 171328991
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole (CID 171326826) is 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole is COc1ccc2sc(N3CC(C(F)F)C3)nc2c1.
What is the InChIKey of 2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole?
The InChIKey is OMIDNHNKJWIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-17-8-2-3-10-9(4-8)15-12(18-10)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]-5-methoxy-1,3-benzothiazole?
2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole has a molecular weight of 270.30 g/mol, XLogP of 3.01, 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]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 171326826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).