(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate

C12H10N2O4S — CID 2561880

IUPAC(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
SMILESCC(=O)NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C12H10N2O4S/c1-7(15)14-11(16)5-18-12(17)8-2-3-9-10(4-8)19-6-13-9/h2-4,6H,5H2,1H3,(H,14,15,16)
InChIKeyGLMWVABBFHCNNY-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.12
Rot. Bonds3

About (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate

(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate (PubChem CID 2561880) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
PubChem CID2561880
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
SMILESCC(=O)NC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C12H10N2O4S/c1-7(15)14-11(16)5-18-12(17)8-2-3-9-10(4-8)19-6-13-9/h2-4,6H,5H2,1H3,(H,14,15,16)
InChIKeyGLMWVABBFHCNNY-UHFFFAOYSA-N
XLogP1.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597041
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190331
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 18074324
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4779917
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate (CID 2561880) is (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate is CC(=O)NC(=O)COC(=O)c1ccc2ncsc2c1.
What is the InChIKey of (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is GLMWVABBFHCNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-7(15)14-11(16)5-18-12(17)8-2-3-9-10(4-8)19-6-13-9/h2-4,6H,5H2,1H3,(H,14,15,16).
What are the key properties of (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate?
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2561880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).