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

C17H21N3O4S2 — CID 53007192

IUPAC3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC1
InChIInChI=1S/C17H21N3O4S2/c21-16(18-7-1-2-8-18)12-20-14-6-5-13(11-15(14)25-17(20)22)26(23,24)19-9-3-4-10-19/h5-6,11H,1-4,7-10,12H2
InChIKeyIAUKKGOVDOUWRW-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.47
Rot. Bonds4

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

3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one (PubChem CID 53007192) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
PubChem CID53007192
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
SMILESO=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC1
InChIInChI=1S/C17H21N3O4S2/c21-16(18-7-1-2-8-18)12-20-14-6-5-13(11-15(14)25-17(20)22)26(23,24)19-9-3-4-10-19/h5-6,11H,1-4,7-10,12H2
InChIKeyIAUKKGOVDOUWRW-UHFFFAOYSA-N
XLogP1.47
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methylpiperazin-1-yl)sulfonyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzothiazol-2-one
CID 53080509
2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
CID 53080446
N-cyclopentyl-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
CID 53080581
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzothiazol-2-one
CID 97044319
N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
CID 53080560
N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080447
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 53028734
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080417
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one (CID 53007192) is 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one is O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCC1.
What is the InChIKey of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
The InChIKey is IAUKKGOVDOUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c21-16(18-7-1-2-8-18)12-20-14-6-5-13(11-15(14)25-17(20)22)26(23,24)19-9-3-4-10-19/h5-6,11H,1-4,7-10,12H2.
What are the key properties of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one has a molecular weight of 395.51 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 53007192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).