ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate

C21H28N2O4S — CID 89190970

IUPACethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C=Cc1nc2ccccc2s1)CC(=O)OCC
InChIInChI=1S/C21H28N2O4S/c1-3-5-6-9-14-27-21(25)16-23(15-20(24)26-4-2)13-12-19-22-17-10-7-8-11-18(17)28-19/h7-8,10-13H,3-6,9,14-16H2,1-2H3
InChIKeyIZHVBZWDMWBNHY-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.26
Rot. Bonds12

About ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate

ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate (PubChem CID 89190970) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate
PubChem CID89190970
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C=Cc1nc2ccccc2s1)CC(=O)OCC
InChIInChI=1S/C21H28N2O4S/c1-3-5-6-9-14-27-21(25)16-23(15-20(24)26-4-2)13-12-19-22-17-10-7-8-11-18(17)28-19/h7-8,10-13H,3-6,9,14-16H2,1-2H3
InChIKeyIZHVBZWDMWBNHY-UHFFFAOYSA-N
XLogP4.26
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate 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

ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848239
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
CID 102454644
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate (CID 89190970) is ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate is CCCCCCOC(=O)CN(C=Cc1nc2ccccc2s1)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate?
The InChIKey is IZHVBZWDMWBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-3-5-6-9-14-27-21(25)16-23(15-20(24)26-4-2)13-12-19-22-17-10-7-8-11-18(17)28-19/h7-8,10-13H,3-6,9,14-16H2,1-2H3.
What are the key properties of ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate?
ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate has a molecular weight of 404.53 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 89190970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).