2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C11H10NO5S- — CID 71436364

IUPAC2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCCc1cccc2c1C(=O)N(CC(=O)[O-])S2(=O)=O
InChIInChI=1S/C11H11NO5S/c1-2-7-4-3-5-8-10(7)11(15)12(6-9(13)14)18(8,16)17/h3-5H,2,6H2,1H3,(H,13,14)/p-1
InChIKeyMDEUAYBINJLMLD-UHFFFAOYSA-M
MW268.27 g/mol
LogP-0.86
Rot. Bonds3

About 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 71436364) has the molecular formula C11H10NO5S- and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID71436364
Molecular FormulaC11H10NO5S-
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESCCc1cccc2c1C(=O)N(CC(=O)[O-])S2(=O)=O
InChIInChI=1S/C11H11NO5S/c1-2-7-4-3-5-8-10(7)11(15)12(6-9(13)14)18(8,16)17/h3-5H,2,6H2,1H3,(H,13,14)/p-1
InChIKeyMDEUAYBINJLMLD-UHFFFAOYSA-M
XLogP-0.86
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 70046454
2-[4-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazol-2-yl]acetic acid
CID 70482158
ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
CID 11516092
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid
CID 10493409
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348
N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2210518
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
CID 4905307
N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7422966
N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 71436364) is 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is CCc1cccc2c1C(=O)N(CC(=O)[O-])S2(=O)=O.
What is the InChIKey of 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is MDEUAYBINJLMLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO5S/c1-2-7-4-3-5-8-10(7)11(15)12(6-9(13)14)18(8,16)17/h3-5H,2,6H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 268.27 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 71436364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).