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

C14H16N2O4S — CID 8001319

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O4S/c1-19-6-2-5-15-13(17)8-20-14(18)10-3-4-11-12(7-10)21-9-16-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyQSWPWZRCOXEJEQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.61
Rot. Bonds7

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

[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 8001319) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID8001319
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O4S/c1-19-6-2-5-15-13(17)8-20-14(18)10-3-4-11-12(7-10)21-9-16-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyQSWPWZRCOXEJEQ-UHFFFAOYSA-N
XLogP1.61
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(3-methoxypropylamino)-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-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 18074324
(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-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
[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-(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-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 8001319) is [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is COCCCNC(=O)COC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is QSWPWZRCOXEJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-19-6-2-5-15-13(17)8-20-14(18)10-3-4-11-12(7-10)21-9-16-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 8001319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).