(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid

C12H13NO3S — CID 39732832

IUPAC(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O
InChIInChI=1S/C12H13NO3S/c1-7(2)10(12(15)16)13-11(14)8-5-3-4-6-9(8)17-13/h3-7,10H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyWWXBUKVYEVDASM-JTQLQIEISA-N
MW251.31 g/mol
LogP2.34
Rot. Bonds3

About (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid

(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid (PubChem CID 39732832) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
PubChem CID39732832
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O
InChIInChI=1S/C12H13NO3S/c1-7(2)10(12(15)16)13-11(14)8-5-3-4-6-9(8)17-13/h3-7,10H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyWWXBUKVYEVDASM-JTQLQIEISA-N
XLogP2.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
Saccharin N-(2-acetic acid methyl ester)
CID 81142
Saccharin N-(2-acetic acid ethyl ester)
CID 607195
N-(Hydroxyethyl)-1,2-benzisothiazolin-3-One
CID 457527
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879
(2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acid
CID 462368
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
2-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetic acid
CID 14451760
(2S)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486764
(2R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
CID 1486765
1,2-Benzisothiazol-3(2H)-one, 2-(2-propenyl)-
CID 12223544

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid (CID 39732832) is (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid is CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O.
What is the InChIKey of (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid?
The InChIKey is WWXBUKVYEVDASM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3S/c1-7(2)10(12(15)16)13-11(14)8-5-3-4-6-9(8)17-13/h3-7,10H,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid?
(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid is sourced from PubChem (CID 39732832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).