2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

C13H12F3N3O2S2 — CID 134034571

IUPAC2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOc1ccc(SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C13H12F3N3O2S2/c1-2-21-8-3-5-9(6-4-8)22-7-10(20)17-12-19-18-11(23-12)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,19,20)
InChIKeyXSIPFGVRMLLKGO-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.69
Rot. Bonds6

About 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 134034571) has the molecular formula C13H12F3N3O2S2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID134034571
Molecular FormulaC13H12F3N3O2S2
Molecular Weight363.39 g/mol
Exact Mass363.03
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOc1ccc(SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C13H12F3N3O2S2/c1-2-21-8-3-5-9(6-4-8)22-7-10(20)17-12-19-18-11(23-12)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,19,20)
InChIKeyXSIPFGVRMLLKGO-UHFFFAOYSA-N
XLogP3.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 134034571) is 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is CCOc1ccc(SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XSIPFGVRMLLKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S2/c1-2-21-8-3-5-9(6-4-8)22-7-10(20)17-12-19-18-11(23-12)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,19,20).
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 363.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 134034571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).