[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate

C22H22N2O5S — CID 55526282

IUPAC[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H22N2O5S/c1-14(25)16-8-10-17(11-9-16)28-13-21(26)29-15(2)22(27)24(3)12-20-23-18-6-4-5-7-19(18)30-20/h4-11,15H,12-13H2,1-3H3
InChIKeyVFDDJEKRRNVQJZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.47
Rot. Bonds8

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate (PubChem CID 55526282) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate.

Molecular Properties

Compound Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
PubChem CID55526282
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H22N2O5S/c1-14(25)16-8-10-17(11-9-16)28-13-21(26)29-15(2)22(27)24(3)12-20-23-18-6-4-5-7-19(18)30-20/h4-11,15H,12-13H2,1-3H3
InChIKeyVFDDJEKRRNVQJZ-UHFFFAOYSA-N
XLogP3.47
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 8840769
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-phenylmethoxybenzamide
CID 9392276
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941957
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 55540561
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate (CID 55526282) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate.
What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate is CC(=O)c1ccc(OCC(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The InChIKey is VFDDJEKRRNVQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14(25)16-8-10-17(11-9-16)28-13-21(26)29-15(2)22(27)24(3)12-20-23-18-6-4-5-7-19(18)30-20/h4-11,15H,12-13H2,1-3H3.
What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate has a molecular weight of 426.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate is sourced from PubChem (CID 55526282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).