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

C15H12FNO4S — CID 59613900

IUPAC2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1c1cccc(F)c1
InChIInChI=1S/C15H12FNO4S/c16-10-4-3-5-11(8-10)17-13(9-15(18)19)12-6-1-2-7-14(12)22(17,20)21/h1-8,13H,9H2,(H,18,19)
InChIKeyILXCXNNSSHWGRZ-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.55
Rot. Bonds3

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

2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 59613900) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID59613900
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1c1cccc(F)c1
InChIInChI=1S/C15H12FNO4S/c16-10-4-3-5-11(8-10)17-13(9-15(18)19)12-6-1-2-7-14(12)22(17,20)21/h1-8,13H,9H2,(H,18,19)
InChIKeyILXCXNNSSHWGRZ-UHFFFAOYSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 59613900) is 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)CC1c2ccccc2S(=O)(=O)N1c1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is ILXCXNNSSHWGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c16-10-4-3-5-11(8-10)17-13(9-15(18)19)12-6-1-2-7-14(12)22(17,20)21/h1-8,13H,9H2,(H,18,19).
What are the key properties of 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 321.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 59613900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).