[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

C21H22N2O4S — CID 9384983

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)COCc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O4S/c1-13-7-6-8-14(2)20(13)23-21(25)15(3)27-19(24)12-26-11-18-22-16-9-4-5-10-17(16)28-18/h4-10,15H,11-12H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyJATKAKZAKBMKSW-OAHLLOKOSA-N
MW398.48 g/mol
LogP4.00
Rot. Bonds7

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (PubChem CID 9384983) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
PubChem CID9384983
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)COCc1nc2ccccc2s1
InChIInChI=1S/C21H22N2O4S/c1-13-7-6-8-14(2)20(13)23-21(25)15(3)27-19(24)12-26-11-18-22-16-9-4-5-10-17(16)28-18/h4-10,15H,11-12H2,1-3H3,(H,23,25)/t15-/m1/s1
InChIKeyJATKAKZAKBMKSW-OAHLLOKOSA-N
XLogP4.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384981
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384959
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384992
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953558
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 8748679
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27851152
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 55419510
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518656
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (CID 9384983) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)COCc1nc2ccccc2s1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The InChIKey is JATKAKZAKBMKSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-7-6-8-14(2)20(13)23-21(25)15(3)27-19(24)12-26-11-18-22-16-9-4-5-10-17(16)28-18/h4-10,15H,11-12H2,1-3H3,(H,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate has a molecular weight of 398.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is sourced from PubChem (CID 9384983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).