(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid

C12H12N2O4S — CID 104876136

IUPAC(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
SMILESC[C@H](OCC(=O)Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-7(11(16)17)18-6-10(15)14-12-13-8-4-2-3-5-9(8)19-12/h2-5,7H,6H2,1H3,(H,16,17)(H,13,14,15)/t7-/m0/s1
InChIKeyXWBPTOGDXFAZAQ-ZETCQYMHSA-N
MW280.31 g/mol
LogP1.72
Rot. Bonds5

About (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid

(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid (PubChem CID 104876136) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
PubChem CID104876136
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
SMILESC[C@H](OCC(=O)Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-7(11(16)17)18-6-10(15)14-12-13-8-4-2-3-5-9(8)19-12/h2-5,7H,6H2,1H3,(H,16,17)(H,13,14,15)/t7-/m0/s1
InChIKeyXWBPTOGDXFAZAQ-ZETCQYMHSA-N
XLogP1.72
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2381090
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid (CID 104876136) is (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid is C[C@H](OCC(=O)Nc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid?
The InChIKey is XWBPTOGDXFAZAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-7(11(16)17)18-6-10(15)14-12-13-8-4-2-3-5-9(8)19-12/h2-5,7H,6H2,1H3,(H,16,17)(H,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid?
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid is sourced from PubChem (CID 104876136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).