methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate

C17H24N2O8S2 — CID 170316799

IUPACmethyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)N1.COC(=O)C1CCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C12H15NO4S.C5H9NO4S/c1-17-12(14)11-7-8-18(15,16)13(11)9-10-5-3-2-4-6-10;1-10-5(7)4-2-3-11(8,9)6-4/h2-6,11H,7-9H2,1H3;4,6H,2-3H2,1H3
InChIKeyQZOSEHGYNHIXKL-UHFFFAOYSA-N
MW448.52 g/mol
LogP-0.39
Rot. Bonds4

About methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate

methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate (PubChem CID 170316799) has the molecular formula C17H24N2O8S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate
PubChem CID170316799
Molecular FormulaC17H24N2O8S2
Molecular Weight448.52 g/mol
Exact Mass448.10
IUPAC Namemethyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate
SMILESCOC(=O)C1CCS(=O)(=O)N1.COC(=O)C1CCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C12H15NO4S.C5H9NO4S/c1-17-12(14)11-7-8-18(15,16)13(11)9-10-5-3-2-4-6-10;1-10-5(7)4-2-3-11(8,9)6-4/h2-6,11H,7-9H2,1H3;4,6H,2-3H2,1H3
InChIKeyQZOSEHGYNHIXKL-UHFFFAOYSA-N
XLogP-0.39
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate?
The IUPAC name of methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate (CID 170316799) is methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate is COC(=O)C1CCS(=O)(=O)N1.COC(=O)C1CCS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate?
The InChIKey is QZOSEHGYNHIXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S.C5H9NO4S/c1-17-12(14)11-7-8-18(15,16)13(11)9-10-5-3-2-4-6-10;1-10-5(7)4-2-3-11(8,9)6-4/h2-6,11H,7-9H2,1H3;4,6H,2-3H2,1H3.
What are the key properties of methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate?
methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate has a molecular weight of 448.52 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate is sourced from PubChem (CID 170316799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).