2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid

C13H14FNO3S — CID 23287891

IUPAC2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1sc2ccc(F)cc2c1=O
InChIInChI=1S/C13H14FNO3S/c1-7(2)5-10(13(17)18)15-12(16)9-6-8(14)3-4-11(9)19-15/h3-4,6-7,10H,5H2,1-2H3,(H,17,18)
InChIKeyOKBAQDOQTBZYCF-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.87
Rot. Bonds4

About 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid

2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid (PubChem CID 23287891) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid
PubChem CID23287891
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1sc2ccc(F)cc2c1=O
InChIInChI=1S/C13H14FNO3S/c1-7(2)5-10(13(17)18)15-12(16)9-6-8(14)3-4-11(9)19-15/h3-4,6-7,10H,5H2,1-2H3,(H,17,18)
InChIKeyOKBAQDOQTBZYCF-UHFFFAOYSA-N
XLogP2.87
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 13298944
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CID 462934
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CID 44340963
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CID 10492238
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CID 11148787
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CID 15785639
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CID 168278809
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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid (CID 23287891) is 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)n1sc2ccc(F)cc2c1=O.
What is the InChIKey of 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid?
The InChIKey is OKBAQDOQTBZYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-7(2)5-10(13(17)18)15-12(16)9-6-8(14)3-4-11(9)19-15/h3-4,6-7,10H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid?
2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid has a molecular weight of 283.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-oxo-1,2-benzothiazol-2-yl)-4-methylpentanoic acid is sourced from PubChem (CID 23287891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).