[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

C23H22N2O3S — CID 2082269

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H22N2O3S/c1-14-22(16-8-3-4-9-17(16)24-14)23(27)15(2)28-21(26)13-7-12-20-25-18-10-5-6-11-19(18)29-20/h3-6,8-11,15,24H,7,12-13H2,1-2H3/t15-/m0/s1
InChIKeySUJXTVOPPMQTQG-HNNXBMFYSA-N
MW406.51 g/mol
LogP5.22
Rot. Bonds7

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 2082269) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID2082269
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H22N2O3S/c1-14-22(16-8-3-4-9-17(16)24-14)23(27)15(2)28-21(26)13-7-12-20-25-18-10-5-6-11-19(18)29-20/h3-6,8-11,15,24H,7,12-13H2,1-2H3/t15-/m0/s1
InChIKeySUJXTVOPPMQTQG-HNNXBMFYSA-N
XLogP5.22
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 5132538
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400010
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701235
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 135720328
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 8748679
1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38339297
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 2082269) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is SUJXTVOPPMQTQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14-22(16-8-3-4-9-17(16)24-14)23(27)15(2)28-21(26)13-7-12-20-25-18-10-5-6-11-19(18)29-20/h3-6,8-11,15,24H,7,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 406.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 2082269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).