2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid

C7H8N2O6S — CID 87532479

IUPAC2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid
SMILESCOC(=O)C(=O)N/C(=N/C(=O)C(=O)O)SC
InChIInChI=1S/C7H8N2O6S/c1-15-6(14)4(11)9-7(16-2)8-3(10)5(12)13/h1-2H3,(H,12,13)(H,8,9,10,11)
InChIKeyRUJFTPUZKUHMIF-UHFFFAOYSA-N
MW248.22 g/mol
LogP-1.39
Rot. Bonds

About 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid

2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid (PubChem CID 87532479) has the molecular formula C7H8N2O6S and a molecular weight of 248.22 g/mol. Its IUPAC name is 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid
PubChem CID87532479
Molecular FormulaC7H8N2O6S
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid
SMILESCOC(=O)C(=O)N/C(=N/C(=O)C(=O)O)SC
InChIInChI=1S/C7H8N2O6S/c1-15-6(14)4(11)9-7(16-2)8-3(10)5(12)13/h1-2H3,(H,12,13)(H,8,9,10,11)
InChIKeyRUJFTPUZKUHMIF-UHFFFAOYSA-N
XLogP-1.39
TPSA122.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid (CID 87532479) is 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid is COC(=O)C(=O)N/C(=N/C(=O)C(=O)O)SC.
What is the InChIKey of 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid?
The InChIKey is RUJFTPUZKUHMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6S/c1-15-6(14)4(11)9-7(16-2)8-3(10)5(12)13/h1-2H3,(H,12,13)(H,8,9,10,11).
What are the key properties of 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid?
2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid has a molecular weight of 248.22 g/mol, XLogP of -1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-methoxy-2-oxoacetyl)amino]-methylsulfanylmethylidene]amino]-2-oxoacetic acid is sourced from PubChem (CID 87532479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).