2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C17H13F2N3O2S2 — CID 3372568

IUPAC2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C17H13F2N3O2S2/c18-12-5-7-13(8-6-12)24-9-15(23)20-16-21-22-17(26-16)25-10-11-3-1-2-4-14(11)19/h1-8H,9-10H2,(H,20,21,23)
InChIKeyHQLNKZDIVDXEFU-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.13
Rot. Bonds7

About 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3372568) has the molecular formula C17H13F2N3O2S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3372568
Molecular FormulaC17H13F2N3O2S2
Molecular Weight393.44 g/mol
Exact Mass393.04
IUPAC Name2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(COc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1
InChIInChI=1S/C17H13F2N3O2S2/c18-12-5-7-13(8-6-12)24-9-15(23)20-16-21-22-17(26-16)25-10-11-3-1-2-4-14(11)19/h1-8H,9-10H2,(H,20,21,23)
InChIKeyHQLNKZDIVDXEFU-UHFFFAOYSA-N
XLogP4.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3372568) is 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(COc1ccc(F)cc1)Nc1nnc(SCc2ccccc2F)s1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HQLNKZDIVDXEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2S2/c18-12-5-7-13(8-6-12)24-9-15(23)20-16-21-22-17(26-16)25-10-11-3-1-2-4-14(11)19/h1-8H,9-10H2,(H,20,21,23).
What are the key properties of 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 393.44 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3372568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).