[3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate

C17H17F3N4O4S2 — CID 21455421

IUPAC[3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
SMILESCCS(=O)c1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C17H17F3N4O4S2/c1-3-30(27)15-22-21-14(29-15)24-12(8-9-23(2)16(24)26)28-13(25)10-4-6-11(7-5-10)17(18,19)20/h4-7,12H,3,8-9H2,1-2H3
InChIKeyYIUNPUZXGQZAHN-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.13
Rot. Bonds5

About [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate

[3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 21455421) has the molecular formula C17H17F3N4O4S2 and a molecular weight of 462.48 g/mol. Its IUPAC name is [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
PubChem CID21455421
Molecular FormulaC17H17F3N4O4S2
Molecular Weight462.48 g/mol
Exact Mass462.06
IUPAC Name[3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
SMILESCCS(=O)c1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C17H17F3N4O4S2/c1-3-30(27)15-22-21-14(29-15)24-12(8-9-23(2)16(24)26)28-13(25)10-4-6-11(7-5-10)17(18,19)20/h4-7,12H,3,8-9H2,1-2H3
InChIKeyYIUNPUZXGQZAHN-UHFFFAOYSA-N
XLogP3.13
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (CID 21455421) is [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate is CCS(=O)c1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is YIUNPUZXGQZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S2/c1-3-30(27)15-22-21-14(29-15)24-12(8-9-23(2)16(24)26)28-13(25)10-4-6-11(7-5-10)17(18,19)20/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
[3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 462.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 21455421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).