ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate

C9H11N5O3S — CID 1485017

IUPACethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)CSC1=Nn1cnnc1
InChIInChI=1S/C9H11N5O3S/c1-2-17-8(16)3-14-7(15)4-18-9(14)12-13-5-10-11-6-13/h5-6H,2-4H2,1H3
InChIKeyWQIVYPUAAHMEBH-UHFFFAOYSA-N
MW269.29 g/mol
LogP-0.46
Rot. Bonds4

About ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate

ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate (PubChem CID 1485017) has the molecular formula C9H11N5O3S and a molecular weight of 269.29 g/mol. Its IUPAC name is ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate
PubChem CID1485017
Molecular FormulaC9H11N5O3S
Molecular Weight269.29 g/mol
Exact Mass269.06
IUPAC Nameethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)CSC1=Nn1cnnc1
InChIInChI=1S/C9H11N5O3S/c1-2-17-8(16)3-14-7(15)4-18-9(14)12-13-5-10-11-6-13/h5-6H,2-4H2,1H3
InChIKeyWQIVYPUAAHMEBH-UHFFFAOYSA-N
XLogP-0.46
TPSA89.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate (CID 1485017) is ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)CSC1=Nn1cnnc1.
What is the InChIKey of ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate?
The InChIKey is WQIVYPUAAHMEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S/c1-2-17-8(16)3-14-7(15)4-18-9(14)12-13-5-10-11-6-13/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate has a molecular weight of 269.29 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1485017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).