methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate

C13H15NO5S2 — CID 11782448

IUPACmethyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO5S2/c1-19-13(16)10(7-8-20-2)14-12(15)9-5-3-4-6-11(9)21(14,17)18/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBBGKGPRLYFCZJV-JTQLQIEISA-N
MW329.40 g/mol
LogP1.13
Rot. Bonds5

About methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate

methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate (PubChem CID 11782448) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate
PubChem CID11782448
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO5S2/c1-19-13(16)10(7-8-20-2)14-12(15)9-5-3-4-6-11(9)21(14,17)18/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBBGKGPRLYFCZJV-JTQLQIEISA-N
XLogP1.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate
CID 95135313
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
CID 16617460
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate
CID 142750639
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate (CID 11782448) is methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate is COC(=O)[C@H](CCSC)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate?
The InChIKey is BBGKGPRLYFCZJV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-19-13(16)10(7-8-20-2)14-12(15)9-5-3-4-6-11(9)21(14,17)18/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate?
methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate has a molecular weight of 329.40 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 11782448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).