2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole

C13H14F2N2OS — CID 171326887

IUPAC2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(C)c2sc(N3CC(C(F)F)C3)nc12
InChIInChI=1S/C13H14F2N2OS/c1-7-3-4-9(18-2)10-11(7)19-13(16-10)17-5-8(6-17)12(14)15/h3-4,8,12H,5-6H2,1-2H3
InChIKeyGSLUDWQFCVTYDX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.31
Rot. Bonds3

About 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole

2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole (PubChem CID 171326887) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
PubChem CID171326887
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
SMILESCOc1ccc(C)c2sc(N3CC(C(F)F)C3)nc12
InChIInChI=1S/C13H14F2N2OS/c1-7-3-4-9(18-2)10-11(7)19-13(16-10)17-5-8(6-17)12(14)15/h3-4,8,12H,5-6H2,1-2H3
InChIKeyGSLUDWQFCVTYDX-UHFFFAOYSA-N
XLogP3.31
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
2-[4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941737
[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435704
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,2,2-trimethylpropanamide
CID 171691651
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The IUPAC name of 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole (CID 171326887) is 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole is COc1ccc(C)c2sc(N3CC(C(F)F)C3)nc12.
What is the InChIKey of 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
The InChIKey is GSLUDWQFCVTYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c1-7-3-4-9(18-2)10-11(7)19-13(16-10)17-5-8(6-17)12(14)15/h3-4,8,12H,5-6H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole?
2-[3-(difluoromethyl)azetidin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole has a molecular weight of 284.33 g/mol, XLogP of 3.31, 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]-4-methoxy-7-methyl-1,3-benzothiazole is sourced from PubChem (CID 171326887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).