[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C21H22N2O4S — CID 29361749

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cccc(OCCNC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N2O4S/c1-15-5-4-6-16(13-15)26-12-11-22-19(24)14-27-21(25)10-9-20-23-17-7-2-3-8-18(17)28-20/h2-8,13H,9-12,14H2,1H3,(H,22,24)
InChIKeyNSGNBNVSKZFZPM-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.28
Rot. Bonds9

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 29361749) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID29361749
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cccc(OCCNC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N2O4S/c1-15-5-4-6-16(13-15)26-12-11-22-19(24)14-27-21(25)10-9-20-23-17-7-2-3-8-18(17)28-20/h2-8,13H,9-12,14H2,1H3,(H,22,24)
InChIKeyNSGNBNVSKZFZPM-UHFFFAOYSA-N
XLogP3.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate 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-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2432476
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23736679
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578267
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 33333737
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 39797454
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2438132
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 40755682

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 29361749) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is Cc1cccc(OCCNC(=O)COC(=O)CCc2nc3ccccc3s2)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is NSGNBNVSKZFZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-5-4-6-16(13-15)26-12-11-22-19(24)14-27-21(25)10-9-20-23-17-7-2-3-8-18(17)28-20/h2-8,13H,9-12,14H2,1H3,(H,22,24).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 398.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 29361749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).