ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate

C12H17N5O3S2 — CID 3863369

IUPACethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N1CCCN1C(=O)c1snnc1C
InChIInChI=1S/C12H17N5O3S2/c1-3-20-9(18)7-13-12(21)17-6-4-5-16(17)11(19)10-8(2)14-15-22-10/h3-7H2,1-2H3,(H,13,21)
InChIKeyCMXOGXIDGSTYSY-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.35
Rot. Bonds4

About ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate

ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate (PubChem CID 3863369) has the molecular formula C12H17N5O3S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate
PubChem CID3863369
Molecular FormulaC12H17N5O3S2
Molecular Weight343.43 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N1CCCN1C(=O)c1snnc1C
InChIInChI=1S/C12H17N5O3S2/c1-3-20-9(18)7-13-12(21)17-6-4-5-16(17)11(19)10-8(2)14-15-22-10/h3-7H2,1-2H3,(H,13,21)
InChIKeyCMXOGXIDGSTYSY-UHFFFAOYSA-N
XLogP0.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate (CID 3863369) is ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate is CCOC(=O)CNC(=S)N1CCCN1C(=O)c1snnc1C.
What is the InChIKey of ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate?
The InChIKey is CMXOGXIDGSTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S2/c1-3-20-9(18)7-13-12(21)17-6-4-5-16(17)11(19)10-8(2)14-15-22-10/h3-7H2,1-2H3,(H,13,21).
What are the key properties of ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate?
ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate has a molecular weight of 343.43 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylthiadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]acetate is sourced from PubChem (CID 3863369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).