2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid

C15H10F3NO7S — CID 140557857

IUPAC2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1c1ccc(OF)c(OF)c1OF
InChIInChI=1S/C15H10F3NO7S/c16-24-11-6-5-9(14(25-17)15(11)26-18)19-10(7-13(20)21)8-3-1-2-4-12(8)27(19,22)23/h1-6,10H,7H2,(H,20,21)
InChIKeyBIGMROSDUHYKNN-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.20
Rot. Bonds6

About 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid

2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 140557857) has the molecular formula C15H10F3NO7S and a molecular weight of 405.31 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID140557857
Molecular FormulaC15H10F3NO7S
Molecular Weight405.31 g/mol
Exact Mass405.01
IUPAC Name2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1c1ccc(OF)c(OF)c1OF
InChIInChI=1S/C15H10F3NO7S/c16-24-11-6-5-9(14(25-17)15(11)26-18)19-10(7-13(20)21)8-3-1-2-4-12(8)27(19,22)23/h1-6,10H,7H2,(H,20,21)
InChIKeyBIGMROSDUHYKNN-UHFFFAOYSA-N
XLogP3.20
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid (CID 140557857) is 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)CC1c2ccccc2S(=O)(=O)N1c1ccc(OF)c(OF)c1OF.
What is the InChIKey of 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is BIGMROSDUHYKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO7S/c16-24-11-6-5-9(14(25-17)15(11)26-18)19-10(7-13(20)21)8-3-1-2-4-12(8)27(19,22)23/h1-6,10H,7H2,(H,20,21).
What are the key properties of 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 405.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-2-(2,3,4-trifluorooxyphenyl)-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 140557857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).