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

C12H13NO5S — CID 691185

IUPACethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-2-18-11(14)7-8-13-12(15)9-5-3-4-6-10(9)19(13,16)17/h3-6H,2,7-8H2,1H3
InChIKeyXRHNRZAAXVKGNS-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.78
Rot. Bonds4

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

ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate (PubChem CID 691185) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
PubChem CID691185
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Nameethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-2-18-11(14)7-8-13-12(15)9-5-3-4-6-10(9)19(13,16)17/h3-6H,2,7-8H2,1H3
InChIKeyXRHNRZAAXVKGNS-UHFFFAOYSA-N
XLogP0.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600681
2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate (CID 691185) is ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate is CCOC(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The InChIKey is XRHNRZAAXVKGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-2-18-11(14)7-8-13-12(15)9-5-3-4-6-10(9)19(13,16)17/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate has a molecular weight of 283.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 691185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).