[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate

C26H23N3O5S — CID 5197177

IUPAC[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C26H23N3O5S/c1-2-33-19-13-14-20-21(15-19)35-26(27-20)28-22(30)16-34-25(32)23(17-9-5-3-6-10-17)29-24(31)18-11-7-4-8-12-18/h3-15,23H,2,16H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyOHGAHNMLOSMHTR-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.35
Rot. Bonds9

About [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate (PubChem CID 5197177) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
PubChem CID5197177
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C26H23N3O5S/c1-2-33-19-13-14-20-21(15-19)35-26(27-20)28-22(30)16-34-25(32)23(17-9-5-3-6-10-17)29-24(31)18-11-7-4-8-12-18/h3-15,23H,2,16H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyOHGAHNMLOSMHTR-UHFFFAOYSA-N
XLogP4.35
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate 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-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
CID 4001566
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4621212
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 23829632
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
2-(2,6-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1020058

Frequently Asked Questions

What is the IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate?
The IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate (CID 5197177) is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate.
What is the SMILES notation for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate?
The canonical SMILES for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate is CCOc1ccc2nc(NC(=O)COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate?
The InChIKey is OHGAHNMLOSMHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-2-33-19-13-14-20-21(15-19)35-26(27-20)28-22(30)16-34-25(32)23(17-9-5-3-6-10-17)29-24(31)18-11-7-4-8-12-18/h3-15,23H,2,16H2,1H3,(H,29,31)(H,27,28,30).
What are the key properties of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate?
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate has a molecular weight of 489.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate is sourced from PubChem (CID 5197177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).