6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one

C13H13NO2S — CID 102326277

IUPAC6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)sc2c1)C1CCCC1
InChIInChI=1S/C13H13NO2S/c15-12(8-3-1-2-4-8)9-5-6-10-11(7-9)17-13(16)14-10/h5-8H,1-4H2,(H,14,16)
InChIKeyYOTSZYULDPELRL-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.96
Rot. Bonds2

About 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one

6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one (PubChem CID 102326277) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one
PubChem CID102326277
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)sc2c1)C1CCCC1
InChIInChI=1S/C13H13NO2S/c15-12(8-3-1-2-4-8)9-5-6-10-11(7-9)17-13(16)14-10/h5-8H,1-4H2,(H,14,16)
InChIKeyYOTSZYULDPELRL-UHFFFAOYSA-N
XLogP2.96
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one (CID 102326277) is 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one is O=C(c1ccc2[nH]c(=O)sc2c1)C1CCCC1.
What is the InChIKey of 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is YOTSZYULDPELRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-12(8-3-1-2-4-8)9-5-6-10-11(7-9)17-13(16)14-10/h5-8H,1-4H2,(H,14,16).
What are the key properties of 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one?
6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 247.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentanecarbonyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 102326277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).