methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate

C7H11N3O3S2 — CID 54285592

IUPACmethyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)NN1NCC(=S)S1
InChIInChI=1S/C7H11N3O3S2/c1-13-6(12)3-2-5(11)9-10-8-4-7(14)15-10/h8H,2-4H2,1H3,(H,9,11)
InChIKeyRTVZCZYCOAEVCF-UHFFFAOYSA-N
MW249.32 g/mol
LogP-0.23
Rot. Bonds4

About methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate

methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate (PubChem CID 54285592) has the molecular formula C7H11N3O3S2 and a molecular weight of 249.32 g/mol. Its IUPAC name is methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate
PubChem CID54285592
Molecular FormulaC7H11N3O3S2
Molecular Weight249.32 g/mol
Exact Mass249.02
IUPAC Namemethyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate
SMILESCOC(=O)CCC(=O)NN1NCC(=S)S1
InChIInChI=1S/C7H11N3O3S2/c1-13-6(12)3-2-5(11)9-10-8-4-7(14)15-10/h8H,2-4H2,1H3,(H,9,11)
InChIKeyRTVZCZYCOAEVCF-UHFFFAOYSA-N
XLogP-0.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate (CID 54285592) is methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate is COC(=O)CCC(=O)NN1NCC(=S)S1.
What is the InChIKey of methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate?
The InChIKey is RTVZCZYCOAEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S2/c1-13-6(12)3-2-5(11)9-10-8-4-7(14)15-10/h8H,2-4H2,1H3,(H,9,11).
What are the key properties of methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate?
methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate has a molecular weight of 249.32 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(5-sulfanylidenethiadiazolidin-2-yl)amino]butanoate is sourced from PubChem (CID 54285592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).