4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

C9H13N5O3S2 — CID 135709800

IUPAC4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ccon1
InChIInChI=1S/C9H13N5O3S2/c1-10-8-9(14-19(15,16)13-8)11-3-5-18-6-7-2-4-17-12-7/h2,4H,3,5-6H2,1H3,(H,10,13)(H,11,14)
InChIKeyPRJYTSQBFUVSQR-UHFFFAOYSA-N
MW303.37 g/mol
LogP-0.23
Rot. Bonds5

About 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (PubChem CID 135709800) has the molecular formula C9H13N5O3S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine.

Molecular Properties

Compound Name4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
PubChem CID135709800
Molecular FormulaC9H13N5O3S2
Molecular Weight303.37 g/mol
Exact Mass303.05
IUPAC Name4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ccon1
InChIInChI=1S/C9H13N5O3S2/c1-10-8-9(14-19(15,16)13-8)11-3-5-18-6-7-2-4-17-12-7/h2,4H,3,5-6H2,1H3,(H,10,13)(H,11,14)
InChIKeyPRJYTSQBFUVSQR-UHFFFAOYSA-N
XLogP-0.23
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The IUPAC name of 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (CID 135709800) is 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine.
What is the SMILES notation for 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The canonical SMILES for 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1ccon1.
What is the InChIKey of 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The InChIKey is PRJYTSQBFUVSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3S2/c1-10-8-9(14-19(15,16)13-8)11-3-5-18-6-7-2-4-17-12-7/h2,4H,3,5-6H2,1H3,(H,10,13)(H,11,14).
What are the key properties of 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine has a molecular weight of 303.37 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is sourced from PubChem (CID 135709800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).