methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C7H8F3N3O2S2 — CID 48915031

IUPACmethyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C7H8F3N3O2S2/c1-15-4(14)2-16-6-13-12-5(17-6)11-3-7(8,9)10/h2-3H2,1H3,(H,11,12)
InChIKeyMHHUEZPZDIBBHJ-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 48915031) has the molecular formula C7H8F3N3O2S2 and a molecular weight of 287.29 g/mol. Its IUPAC name is methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID48915031
Molecular FormulaC7H8F3N3O2S2
Molecular Weight287.29 g/mol
Exact Mass287.00
IUPAC Namemethyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C7H8F3N3O2S2/c1-15-4(14)2-16-6-13-12-5(17-6)11-3-7(8,9)10/h2-3H2,1H3,(H,11,12)
InChIKeyMHHUEZPZDIBBHJ-UHFFFAOYSA-N
XLogP1.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 48915031) is methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NCC(F)(F)F)s1.
What is the InChIKey of methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is MHHUEZPZDIBBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S2/c1-15-4(14)2-16-6-13-12-5(17-6)11-3-7(8,9)10/h2-3H2,1H3,(H,11,12).
What are the key properties of methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 287.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 48915031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).