methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate

C11H12N2O5S — CID 10356505

IUPACmethyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(=O)NS2(=O)=O)c1
InChIInChI=1S/C11H12N2O5S/c1-18-11(15)9-4-2-3-8(5-9)6-13-7-10(14)12-19(13,16)17/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyLSTRAACVKAWANR-UHFFFAOYSA-N
MW284.29 g/mol
LogP-0.35
Rot. Bonds3

About methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate

methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (PubChem CID 10356505) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
PubChem CID10356505
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Namemethyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(=O)NS2(=O)=O)c1
InChIInChI=1S/C11H12N2O5S/c1-18-11(15)9-4-2-3-8(5-9)6-13-7-10(14)12-19(13,16)17/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyLSTRAACVKAWANR-UHFFFAOYSA-N
XLogP-0.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate (CID 10356505) is methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is COC(=O)c1cccc(CN2CC(=O)NS2(=O)=O)c1.
What is the InChIKey of methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
The InChIKey is LSTRAACVKAWANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-18-11(15)9-4-2-3-8(5-9)6-13-7-10(14)12-19(13,16)17/h2-5H,6-7H2,1H3,(H,12,14).
What are the key properties of methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate?
methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate has a molecular weight of 284.29 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzoate is sourced from PubChem (CID 10356505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).