methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate

C12H13NO4S — CID 101172135

IUPACmethyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate
SMILESCOC(=O)[C@H]([C@H](C)O)n1sc2ccccc2c1=O
InChIInChI=1S/C12H13NO4S/c1-7(14)10(12(16)17-2)13-11(15)8-5-3-4-6-9(8)18-13/h3-7,10,14H,1-2H3/t7-,10-/m0/s1
InChIKeyGJIUKTIZDIIDGY-XVKPBYJWSA-N
MW267.31 g/mol
LogP1.16
Rot. Bonds3

About methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate

methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate (PubChem CID 101172135) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate
PubChem CID101172135
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate
SMILESCOC(=O)[C@H]([C@H](C)O)n1sc2ccccc2c1=O
InChIInChI=1S/C12H13NO4S/c1-7(14)10(12(16)17-2)13-11(15)8-5-3-4-6-9(8)18-13/h3-7,10,14H,1-2H3/t7-,10-/m0/s1
InChIKeyGJIUKTIZDIIDGY-XVKPBYJWSA-N
XLogP1.16
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
CID 39732832
methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate
CID 20810332
(2S)-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
CID 51342245
2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
CID 53214357
2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one
CID 104549044
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 155899837
2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile
CID 81434751
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 22514919
N-[1-(1,2,4-oxadiazol-3-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)pentanamide
CID 166285309
N-(4-methylcyclohexyl)-2-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22514992
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 22514932
2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one
CID 559784

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate (CID 101172135) is methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate is COC(=O)[C@H]([C@H](C)O)n1sc2ccccc2c1=O.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate?
The InChIKey is GJIUKTIZDIIDGY-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-7(14)10(12(16)17-2)13-11(15)8-5-3-4-6-9(8)18-13/h3-7,10,14H,1-2H3/t7-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate?
methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate has a molecular weight of 267.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 101172135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).