ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate

C12H14N2O2S — CID 129411918

IUPACethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate
SMILES[H]/N=c1\sc2ccccc2n1[C@H](C)C(=O)OCC
InChIInChI=1S/C12H14N2O2S/c1-3-16-11(15)8(2)14-9-6-4-5-7-10(9)17-12(14)13/h4-8,13H,3H2,1-2H3/b13-12-/t8-/m1/s1
InChIKeyUORPFSXWKSXTKI-HFNCJKPHSA-N
MW250.32 g/mol
LogP2.31
Rot. Bonds3

About ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate

ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate (PubChem CID 129411918) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate
PubChem CID129411918
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate
SMILES[H]/N=c1\sc2ccccc2n1[C@H](C)C(=O)OCC
InChIInChI=1S/C12H14N2O2S/c1-3-16-11(15)8(2)14-9-6-4-5-7-10(9)17-12(14)13/h4-8,13H,3H2,1-2H3/b13-12-/t8-/m1/s1
InChIKeyUORPFSXWKSXTKI-HFNCJKPHSA-N
XLogP2.31
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 142713346
2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 2313020
2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 11682056
2-(2-imino-1,3-benzothiazol-3-yl)acetohydrazide
CID 3076156
propyl 2-carbazol-9-ylpropanoate
CID 20752206
3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 86261727
ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438948
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate
CID 4608224
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate (CID 129411918) is ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate is [H]/N=c1\sc2ccccc2n1[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is UORPFSXWKSXTKI-HFNCJKPHSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-16-11(15)8(2)14-9-6-4-5-7-10(9)17-12(14)13/h4-8,13H,3H2,1-2H3/b13-12-/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate?
ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 250.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 129411918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).