methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate

C13H13NO7S — CID 16617460

IUPACmethyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H13NO7S/c1-8(13(17)20-2)21-11(15)7-14-12(16)9-5-3-4-6-10(9)22(14,18)19/h3-6,8H,7H2,1-2H3
InChIKeyKJWHPLVVSIPGOK-UHFFFAOYSA-N
MW327.31 g/mol
LogP-0.06
Rot. Bonds4

About methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate

methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate (PubChem CID 16617460) has the molecular formula C13H13NO7S and a molecular weight of 327.31 g/mol. Its IUPAC name is methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
PubChem CID16617460
Molecular FormulaC13H13NO7S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC Namemethyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H13NO7S/c1-8(13(17)20-2)21-11(15)7-14-12(16)9-5-3-4-6-10(9)22(14,18)19/h3-6,8H,7H2,1-2H3
InChIKeyKJWHPLVVSIPGOK-UHFFFAOYSA-N
XLogP-0.06
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 18280251
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
CID 4905307
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate?
The IUPAC name of methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate (CID 16617460) is methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate.
What is the SMILES notation for methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate?
The canonical SMILES for methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate is COC(=O)C(C)OC(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate?
The InChIKey is KJWHPLVVSIPGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7S/c1-8(13(17)20-2)21-11(15)7-14-12(16)9-5-3-4-6-10(9)22(14,18)19/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate?
methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate has a molecular weight of 327.31 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate is sourced from PubChem (CID 16617460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).