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

C15H12FNO4S — CID 59613945

IUPAC2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4S/c16-10-5-7-11(8-6-10)17-13(9-15(18)19)12-3-1-2-4-14(12)22(17,20)21/h1-8,13H,9H2,(H,18,19)
InChIKeyAPZBXCIXWCDSPY-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.55
Rot. Bonds3

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

2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 59613945) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID59613945
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
InChIInChI=1S/C15H12FNO4S/c16-10-5-7-11(8-6-10)17-13(9-15(18)19)12-3-1-2-4-14(12)22(17,20)21/h1-8,13H,9H2,(H,18,19)
InChIKeyAPZBXCIXWCDSPY-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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Related Compounds

2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747424
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747532
2-[6-[3-Fluoro-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
CID 155533208
2-[6-(3,5-Difluorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-2-yl]acetic acid
CID 155554123
2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid
CID 16746535
2-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747380
2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747384
methyl 2-[(3S)-2-benzyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 16060332
ethyl 2-[(3S)-5-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747357
ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747362
2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747383
ethyl 2-[(3S)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 59613945) is 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)CC1c2ccccc2S(=O)(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is APZBXCIXWCDSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c16-10-5-7-11(8-6-10)17-13(9-15(18)19)12-3-1-2-4-14(12)22(17,20)21/h1-8,13H,9H2,(H,18,19).
What are the key properties of 2-[2-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[2-(4-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-(4-fluorophenyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 59613945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).