1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one

C13H14FNO2S — CID 70886529

IUPAC1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)C)c2sc(CF)nc12
InChIInChI=1S/C13H14FNO2S/c1-7(2)12(16)8-4-5-9(17-3)11-13(8)18-10(6-14)15-11/h4-5,7H,6H2,1-3H3
InChIKeyLQINIAZKYOCWIJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.61
Rot. Bonds4

About 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one

1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one (PubChem CID 70886529) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one
PubChem CID70886529
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)C)c2sc(CF)nc12
InChIInChI=1S/C13H14FNO2S/c1-7(2)12(16)8-4-5-9(17-3)11-13(8)18-10(6-14)15-11/h4-5,7H,6H2,1-3H3
InChIKeyLQINIAZKYOCWIJ-UHFFFAOYSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
1-(2,3-difluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 58180939
4-methoxy-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-7-carboxylic acid
CID 18357003
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
2-(4-methyl-1,3-thiazol-2-yl)-1-(2,3,4-trimethoxyphenyl)ethanone
CID 115789182
2-amino-7-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 84689044
(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate
CID 67657854
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
N-(7-acetamido-4-methoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 22283414
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 30710783
1-(2-hydroxy-4-methoxyphenyl)-2-(7-methoxy-1,3-benzothiazol-2-yl)ethanone
CID 121359997

Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one (CID 70886529) is 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one is COc1ccc(C(=O)C(C)C)c2sc(CF)nc12.
What is the InChIKey of 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one?
The InChIKey is LQINIAZKYOCWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-7(2)12(16)8-4-5-9(17-3)11-13(8)18-10(6-14)15-11/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one?
1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one has a molecular weight of 267.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)-4-methoxy-1,3-benzothiazol-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 70886529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).