methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate

C9H11N3O6S — CID 100965219

IUPACmethyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)CN1C(=O)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C9H11N3O6S/c1-5(13)7(11-10)8(14)12-4-19(16,17)3-6(12)9(15)18-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyOSKDCDBAJXYHOE-LURJTMIESA-N
MW289.27 g/mol
LogP-2.00
Rot. Bonds3

About methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate

methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate (PubChem CID 100965219) has the molecular formula C9H11N3O6S and a molecular weight of 289.27 g/mol. Its IUPAC name is methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate
PubChem CID100965219
Molecular FormulaC9H11N3O6S
Molecular Weight289.27 g/mol
Exact Mass289.04
IUPAC Namemethyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)CN1C(=O)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C9H11N3O6S/c1-5(13)7(11-10)8(14)12-4-19(16,17)3-6(12)9(15)18-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyOSKDCDBAJXYHOE-LURJTMIESA-N
XLogP-2.00
TPSA134.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate (CID 100965219) is methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CS(=O)(=O)CN1C(=O)C(=[N+]=[N-])C(C)=O.
What is the InChIKey of methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
The InChIKey is OSKDCDBAJXYHOE-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O6S/c1-5(13)7(11-10)8(14)12-4-19(16,17)3-6(12)9(15)18-2/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate has a molecular weight of 289.27 g/mol, XLogP of -2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 100965219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).