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

C12H10F3N3O2S2 — CID 1484116

IUPAC2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H10F3N3O2S2/c1-20-7-2-4-8(5-3-7)21-6-9(19)16-11-18-17-10(22-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyWVRLDFGGZLNYNP-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.30
Rot. Bonds5

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

2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1484116) has the molecular formula C12H10F3N3O2S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1484116
Molecular FormulaC12H10F3N3O2S2
Molecular Weight349.36 g/mol
Exact Mass349.02
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H10F3N3O2S2/c1-20-7-2-4-8(5-3-7)21-6-9(19)16-11-18-17-10(22-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyWVRLDFGGZLNYNP-UHFFFAOYSA-N
XLogP3.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 1484116) is 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WVRLDFGGZLNYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S2/c1-20-7-2-4-8(5-3-7)21-6-9(19)16-11-18-17-10(22-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19).
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 349.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1484116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).