2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate

C17H21NO5S — CID 8580403

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H21NO5S/c19-16(10-9-13-5-1-2-6-13)23-12-11-18-17(20)14-7-3-4-8-15(14)24(18,21)22/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyRKGPSTGZXKBNDJ-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.34
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate (PubChem CID 8580403) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
PubChem CID8580403
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H21NO5S/c19-16(10-9-13-5-1-2-6-13)23-12-11-18-17(20)14-7-3-4-8-15(14)24(18,21)22/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyRKGPSTGZXKBNDJ-UHFFFAOYSA-N
XLogP2.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
Saccharin N-(2-acetic acid methyl ester)
CID 81142
Saccharin N-(2-acetic acid ethyl ester)
CID 607195
2-(2-Hydroxyethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 80658
1,2-Benzisothiazole-2(3H)-acetic acid, 3-oxo-, 1-methylethyl ester, 1,1-dioxide
CID 4519624
ethyl 1-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetyl)piperidine-4-carboxylate
CID 1085696
1,1-Dioxo-2-(2-oxooxolan-3-yl)-1,2-benzothiazol-3-one
CID 2999208
ethyl 3-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)propanoate
CID 691185
N-saccharinheaxnoic acid
CID 13059138
Ethyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate
CID 15017603
1,2-Benzisothiazolin-3-one, 2-(2-morpholinoethyl)-, 1,1-dioxide, hydrochloride
CID 3056335
2-[(3-Morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2102041

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate (CID 8580403) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate is O=C(CCC1CCCC1)OCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate?
The InChIKey is RKGPSTGZXKBNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c19-16(10-9-13-5-1-2-6-13)23-12-11-18-17(20)14-7-3-4-8-15(14)24(18,21)22/h3-4,7-8,13H,1-2,5-6,9-12H2.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate has a molecular weight of 351.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate is sourced from PubChem (CID 8580403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).