ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C11H11NO3S — CID 768292

IUPACethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C11H11NO3S/c1-2-15-10(13)7-12-8-5-3-4-6-9(8)16-11(12)14/h3-6H,2,7H2,1H3
InChIKeyQKPHEMXJJWXMRK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.63
Rot. Bonds3

About ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 768292) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID768292
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C11H11NO3S/c1-2-15-10(13)7-12-8-5-3-4-6-9(8)16-11(12)14/h3-6H,2,7H2,1H3
InChIKeyQKPHEMXJJWXMRK-UHFFFAOYSA-N
XLogP1.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benazolin-ethyl
CID 3034351
ethyl (3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetate
CID 3245459
5-(3-methylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid
CID 3037175
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
(2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 351524
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
3-Thiazolidineacetic acid, 5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thioxo-, compd. with N,N-diethylethanamine (1:1)
CID 57357374
(2-Oxo-benzothiazol-3-yl)-acetic acid 2-chloro-1-chloromethyl-ethyl ester
CID 796641
(Z)-ethyl 2-(2-((2-(acetylthio)acetyl)imino)-6-fluorobenzo[d]thiazol-3(2H)-yl)acetate
CID 3604296
3-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309485
3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoic acid
CID 651861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 768292) is ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is CCOC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is QKPHEMXJJWXMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-10(13)7-12-8-5-3-4-6-9(8)16-11(12)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 237.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 768292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).