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

C12H12N2O4S — CID 40690252

IUPAC[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C12H12N2O4S/c1-6(10(15)17-2)18-11(16)7-3-4-8-9(5-7)19-12(13)14-8/h3-6H,1-2H3,(H2,13,14)/t6-/m1/s1
InChIKeyBGEVEPODADPUCM-ZCFIWIBFSA-N
MW280.31 g/mol
LogP1.60
Rot. Bonds3

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

[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate (PubChem CID 40690252) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
PubChem CID40690252
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C12H12N2O4S/c1-6(10(15)17-2)18-11(16)7-3-4-8-9(5-7)19-12(13)14-8/h3-6H,1-2H3,(H2,13,14)/t6-/m1/s1
InChIKeyBGEVEPODADPUCM-ZCFIWIBFSA-N
XLogP1.60
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 94546004
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 24588035
2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
2-propan-2-yloxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348925
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 56808392
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690254
2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348498
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-amino-N,N-bis(2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 60655171
(4-methylcyclohexyl) 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348825

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate (CID 40690252) is [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate is COC(=O)[C@@H](C)OC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
The InChIKey is BGEVEPODADPUCM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-6(10(15)17-2)18-11(16)7-3-4-8-9(5-7)19-12(13)14-8/h3-6H,1-2H3,(H2,13,14)/t6-/m1/s1.
What are the key properties of [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate?
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40690252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).