2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole

C10H9F3N4OS2 — CID 60560406

IUPAC2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H9F3N4OS2/c1-2-18-9-17-16-7(20-9)5-19-8-14-4-3-6(15-8)10(11,12)13/h3-4H,2,5H2,1H3
InChIKeyMSTOSYBMHYECIG-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.04
Rot. Bonds5

About 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole

2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 60560406) has the molecular formula C10H9F3N4OS2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID60560406
Molecular FormulaC10H9F3N4OS2
Molecular Weight322.34 g/mol
Exact Mass322.02
IUPAC Name2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(CSc2nccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H9F3N4OS2/c1-2-18-9-17-16-7(20-9)5-19-8-14-4-3-6(15-8)10(11,12)13/h3-4H,2,5H2,1H3
InChIKeyMSTOSYBMHYECIG-UHFFFAOYSA-N
XLogP3.04
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole (CID 60560406) is 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole is CCOc1nnc(CSc2nccc(C(F)(F)F)n2)s1.
What is the InChIKey of 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is MSTOSYBMHYECIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4OS2/c1-2-18-9-17-16-7(20-9)5-19-8-14-4-3-6(15-8)10(11,12)13/h3-4H,2,5H2,1H3.
What are the key properties of 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole?
2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 322.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 60560406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).