[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C11H10N2O3S — CID 2596852

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ncsc2c1)C(N)=O
InChIInChI=1S/C11H10N2O3S/c1-6(10(12)14)16-11(15)7-2-3-8-9(4-7)17-5-13-8/h2-6H,1H3,(H2,12,14)/t6-/m1/s1
InChIKeyHELXBBQHEVBXEY-ZCFIWIBFSA-N
MW250.28 g/mol
LogP1.33
Rot. Bonds3

About [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2596852) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID2596852
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ncsc2c1)C(N)=O
InChIInChI=1S/C11H10N2O3S/c1-6(10(12)14)16-11(15)7-2-3-8-9(4-7)17-5-13-8/h2-6H,1H3,(H2,12,14)/t6-/m1/s1
InChIKeyHELXBBQHEVBXEY-ZCFIWIBFSA-N
XLogP1.33
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 26004569
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7190302
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 24980828
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 2596852) is [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is C[C@@H](OC(=O)c1ccc2ncsc2c1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is HELXBBQHEVBXEY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-6(10(12)14)16-11(15)7-2-3-8-9(4-7)17-5-13-8/h2-6H,1H3,(H2,12,14)/t6-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 250.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2596852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).