[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C13H12N2O5S — CID 4797418

IUPAC[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)CNC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C13H12N2O5S/c1-19-12(17)5-14-11(16)6-20-13(18)8-2-3-9-10(4-8)21-7-15-9/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeyXVZCFAYUTRSECR-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.74
Rot. Bonds5

About [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4797418) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4797418
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)CNC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C13H12N2O5S/c1-19-12(17)5-14-11(16)6-20-13(18)8-2-3-9-10(4-8)21-7-15-9/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeyXVZCFAYUTRSECR-UHFFFAOYSA-N
XLogP0.74
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190331
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 18074324
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[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-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190398
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4779917

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 4797418) is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is COC(=O)CNC(=O)COC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is XVZCFAYUTRSECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-19-12(17)5-14-11(16)6-20-13(18)8-2-3-9-10(4-8)21-7-15-9/h2-4,7H,5-6H2,1H3,(H,14,16).
What are the key properties of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 308.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4797418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).