methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C7H7NO4S — CID 642912

IUPACmethyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)S[C@@H]2CC(=O)N12
InChIInChI=1S/C7H7NO4S/c1-12-6(10)5-7(11)13-4-2-3(9)8(4)5/h4-5H,2H2,1H3/t4-,5+/m1/s1
InChIKeyJEZHVOOXRBXXMJ-UHNVWZDZSA-N
MW201.20 g/mol
LogP-0.64
Rot. Bonds1

About methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 642912) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID642912
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Namemethyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C(=O)S[C@@H]2CC(=O)N12
InChIInChI=1S/C7H7NO4S/c1-12-6(10)5-7(11)13-4-2-3(9)8(4)5/h4-5H,2H2,1H3/t4-,5+/m1/s1
InChIKeyJEZHVOOXRBXXMJ-UHNVWZDZSA-N
XLogP-0.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 642912) is methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@H]1C(=O)S[C@@H]2CC(=O)N12.
What is the InChIKey of methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JEZHVOOXRBXXMJ-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H7NO4S/c1-12-6(10)5-7(11)13-4-2-3(9)8(4)5/h4-5H,2H2,1H3/t4-,5+/m1/s1.
What are the key properties of methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 201.20 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-3,7-dioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 642912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).