[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate

C21H20N2O5S — CID 8840769

IUPAC[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)OCC(=O)N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N2O5S/c1-14(24)15-6-5-7-16(10-15)27-13-21(26)28-12-20(25)23(2)11-19-22-17-8-3-4-9-18(17)29-19/h3-10H,11-13H2,1-2H3
InChIKeyNFOHATLYJVCMRK-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.08
Rot. Bonds8

About [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate (PubChem CID 8840769) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
PubChem CID8840769
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)OCC(=O)N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N2O5S/c1-14(24)15-6-5-7-16(10-15)27-13-21(26)28-12-20(25)23(2)11-19-22-17-8-3-4-9-18(17)29-19/h3-10H,11-13H2,1-2H3
InChIKeyNFOHATLYJVCMRK-UHFFFAOYSA-N
XLogP3.08
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
2-(3-acetylphenoxy)-N-[2-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 25494031
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 55526282
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 9491703
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201909
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(methylsulfanylmethyl)benzamide
CID 9393692
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907407
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate?
The IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate (CID 8840769) is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate?
The canonical SMILES for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)OCC(=O)N(C)Cc2nc3ccccc3s2)c1.
What is the InChIKey of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate?
The InChIKey is NFOHATLYJVCMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14(24)15-6-5-7-16(10-15)27-13-21(26)28-12-20(25)23(2)11-19-22-17-8-3-4-9-18(17)29-19/h3-10H,11-13H2,1-2H3.
What are the key properties of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate?
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate has a molecular weight of 412.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 8840769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).