zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate

C12H20N6O4S2Zn — CID 171040846

IUPACzinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1nnc(N)s1.CCc1nnc(N)s1.[Zn+2]
InChIInChI=1S/2C4H7N3S.2C2H4O2.Zn/c2*1-2-3-6-7-4(5)8-3;2*1-2(3)4;/h2*2H2,1H3,(H2,5,7);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyFZVFTVPQHJLTCS-UHFFFAOYSA-L
MW441.85 g/mol
LogP-1.12
Rot. Bonds2

About zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate

zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate (PubChem CID 171040846) has the molecular formula C12H20N6O4S2Zn and a molecular weight of 441.85 g/mol. Its IUPAC name is zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate.

Molecular Properties

Compound Namezinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate
PubChem CID171040846
Molecular FormulaC12H20N6O4S2Zn
Molecular Weight441.85 g/mol
Exact Mass440.03
IUPAC Namezinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCc1nnc(N)s1.CCc1nnc(N)s1.[Zn+2]
InChIInChI=1S/2C4H7N3S.2C2H4O2.Zn/c2*1-2-3-6-7-4(5)8-3;2*1-2(3)4;/h2*2H2,1H3,(H2,5,7);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyFZVFTVPQHJLTCS-UHFFFAOYSA-L
XLogP-1.12
TPSA183.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.85
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate?
The IUPAC name of zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate (CID 171040846) is zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate.
What is the SMILES notation for zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate?
The canonical SMILES for zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate is CC(=O)[O-].CC(=O)[O-].CCc1nnc(N)s1.CCc1nnc(N)s1.[Zn+2].
What is the InChIKey of zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate?
The InChIKey is FZVFTVPQHJLTCS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H7N3S.2C2H4O2.Zn/c2*1-2-3-6-7-4(5)8-3;2*1-2(3)4;/h2*2H2,1H3,(H2,5,7);2*1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate?
zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate has a molecular weight of 441.85 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(5-ethyl-1,3,4-thiadiazol-2-amine);diacetate is sourced from PubChem (CID 171040846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).