6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one

C20H20N2O2S — CID 11792320

IUPAC6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCC1
InChIInChI=1S/C20H20N2O2S/c23-19(15-6-2-1-3-7-15)16-8-9-17-18(14-16)25-20(24)22(17)13-12-21-10-4-5-11-21/h1-3,6-9,14H,4-5,10-13H2
InChIKeyXECMJAXOJJUDRA-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.39
Rot. Bonds5

About 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one

6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one (PubChem CID 11792320) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one
PubChem CID11792320
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCC1
InChIInChI=1S/C20H20N2O2S/c23-19(15-6-2-1-3-7-15)16-8-9-17-18(14-16)25-20(24)22(17)13-12-21-10-4-5-11-21/h1-3,6-9,14H,4-5,10-13H2
InChIKeyXECMJAXOJJUDRA-UHFFFAOYSA-N
XLogP3.39
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one (CID 11792320) is 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one is O=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCC1.
What is the InChIKey of 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
The InChIKey is XECMJAXOJJUDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-19(15-6-2-1-3-7-15)16-8-9-17-18(14-16)25-20(24)22(17)13-12-21-10-4-5-11-21/h1-3,6-9,14H,4-5,10-13H2.
What are the key properties of 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one?
6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one has a molecular weight of 352.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-3-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 11792320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).