ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H15F3N4O4S2 — CID 55605291

IUPACethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)s1
InChIInChI=1S/C13H15F3N4O4S2/c1-2-24-9(22)5-25-12-19-18-11(26-12)17-10(23)7-3-8(21)20(4-7)6-13(14,15)16/h7H,2-6H2,1H3,(H,17,18,23)
InChIKeyUAUCQFFKCIFUCN-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.54
Rot. Bonds7

About ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55605291) has the molecular formula C13H15F3N4O4S2 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55605291
Molecular FormulaC13H15F3N4O4S2
Molecular Weight412.42 g/mol
Exact Mass412.05
IUPAC Nameethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)s1
InChIInChI=1S/C13H15F3N4O4S2/c1-2-24-9(22)5-25-12-19-18-11(26-12)17-10(23)7-3-8(21)20(4-7)6-13(14,15)16/h7H,2-6H2,1H3,(H,17,18,23)
InChIKeyUAUCQFFKCIFUCN-UHFFFAOYSA-N
XLogP1.54
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55605291) is ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)s1.
What is the InChIKey of ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is UAUCQFFKCIFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O4S2/c1-2-24-9(22)5-25-12-19-18-11(26-12)17-10(23)7-3-8(21)20(4-7)6-13(14,15)16/h7H,2-6H2,1H3,(H,17,18,23).
What are the key properties of ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 412.42 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55605291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).