ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate

C18H18N2O2S — CID 10019289

IUPACethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H18N2O2S/c1-2-22-17(21)15(12-13-8-4-3-5-9-13)20-18-19-14-10-6-7-11-16(14)23-18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyTZGLWBSBLMFISJ-HNNXBMFYSA-N
MW326.42 g/mol
LogP3.88
Rot. Bonds6

About ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate

ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate (PubChem CID 10019289) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
PubChem CID10019289
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H18N2O2S/c1-2-22-17(21)15(12-13-8-4-3-5-9-13)20-18-19-14-10-6-7-11-16(14)23-18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyTZGLWBSBLMFISJ-HNNXBMFYSA-N
XLogP3.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

H-Aba-ala-Gly-Phe-leu-OH
CID 44439877
H-Aba-Gly-Gly-Phe-Leu-OH
CID 44439882
2-(((2-Amino-6-benzothiazolyl)carbonyl)amino)ethyl cyclohexanecarboxylate
CID 3160408
N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118732867
Ethyl 2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
CID 10087769
9-(Benzothiazol-2-ylcarbamoyl)-nonanoic acid methyl ester
CID 1930628
Ethyl 3-(1,3-benzothiazol-2-ylamino)-2-cyclohexyl-3-oxopropanoate
CID 2836852
methyl N-{[4-(1,3-benzothiazol-2-yl)phenyl]carbamoyl}-L-valinate
CID 8029546
Ethyl 2-[1,3-benzothiazol-2-yl(methyl)amino]-3-phenylpropanoate
CID 9997373
Ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
CID 10046718
Ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate
CID 10319780
N-2-Benzothiazolyl-4-chlorophenylalanine ethyl ester
CID 10361199

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate (CID 10019289) is ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate?
The InChIKey is TZGLWBSBLMFISJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-22-17(21)15(12-13-8-4-3-5-9-13)20-18-19-14-10-6-7-11-16(14)23-18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate?
ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate has a molecular weight of 326.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate is sourced from PubChem (CID 10019289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).