2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

C14H16FNO4S — CID 24747383

IUPAC2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1
InChIInChI=1S/C14H16FNO4S/c15-9-5-6-13-11(7-9)12(8-14(17)18)16(21(13,19)20)10-3-1-2-4-10/h5-7,10,12H,1-4,8H2,(H,17,18)/t12-/m0/s1
InChIKeyGJLUVZFNOVBYJD-LBPRGKRZSA-N
MW313.35 g/mol
LogP2.29
Rot. Bonds3

About 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747383) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747383
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1
InChIInChI=1S/C14H16FNO4S/c15-9-5-6-13-11(7-9)12(8-14(17)18)16(21(13,19)20)10-3-1-2-4-10/h5-7,10,12H,1-4,8H2,(H,17,18)/t12-/m0/s1
InChIKeyGJLUVZFNOVBYJD-LBPRGKRZSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747383) is 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1.
What is the InChIKey of 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is GJLUVZFNOVBYJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-9-5-6-13-11(7-9)12(8-14(17)18)16(21(13,19)20)10-3-1-2-4-10/h5-7,10,12H,1-4,8H2,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 313.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-cyclopentyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).