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

C14H17NO4S — CID 24747484

IUPAC2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1
InChIInChI=1S/C14H17NO4S/c16-14(17)9-12-11-7-3-4-8-13(11)20(18,19)15(12)10-5-1-2-6-10/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,16,17)/t12-/m0/s1
InChIKeyHGTHUNXKDCHITK-LBPRGKRZSA-N
MW295.36 g/mol
LogP2.15
Rot. Bonds3

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

2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747484) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747484
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1
InChIInChI=1S/C14H17NO4S/c16-14(17)9-12-11-7-3-4-8-13(11)20(18,19)15(12)10-5-1-2-6-10/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,16,17)/t12-/m0/s1
InChIKeyHGTHUNXKDCHITK-LBPRGKRZSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.15
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-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747484) is 2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1C1CCCC1.
What is the InChIKey of 2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is HGTHUNXKDCHITK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-14(17)9-12-11-7-3-4-8-13(11)20(18,19)15(12)10-5-1-2-6-10/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of 2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.15, 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-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).