methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate

C17H16FNO4S — CID 70826543

IUPACmethyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)CC1c2ccc(CF)cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C17H16FNO4S/c1-23-17(20)10-15-14-8-7-12(11-18)9-16(14)24(21,22)19(15)13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3
InChIKeyGDJHAHVZZYLBBG-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 70826543) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID70826543
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Namemethyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)CC1c2ccc(CF)cc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C17H16FNO4S/c1-23-17(20)10-15-14-8-7-12(11-18)9-16(14)24(21,22)19(15)13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3
InChIKeyGDJHAHVZZYLBBG-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate (CID 70826543) is methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)CC1c2ccc(CF)cc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is GDJHAHVZZYLBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-23-17(20)10-15-14-8-7-12(11-18)9-16(14)24(21,22)19(15)13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3.
What are the key properties of methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 349.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 70826543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).