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

C17H11F4N3OS2 — CID 18561259

IUPACN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(SCc2ccccc2F)s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F4N3OS2/c18-13-8-4-1-5-10(13)9-26-16-24-23-15(27-16)22-14(25)11-6-2-3-7-12(11)17(19,20)21/h1-8H,9H2,(H,22,23,25)
InChIKeyADPQQAMRSRRRSM-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.24
Rot. Bonds5

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

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 18561259) has the molecular formula C17H11F4N3OS2 and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID18561259
Molecular FormulaC17H11F4N3OS2
Molecular Weight413.42 g/mol
Exact Mass413.03
IUPAC NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1nnc(SCc2ccccc2F)s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F4N3OS2/c18-13-8-4-1-5-10(13)9-26-16-24-23-15(27-16)22-14(25)11-6-2-3-7-12(11)17(19,20)21/h1-8H,9H2,(H,22,23,25)
InChIKeyADPQQAMRSRRRSM-UHFFFAOYSA-N
XLogP5.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 18561259) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is ADPQQAMRSRRRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3OS2/c18-13-8-4-1-5-10(13)9-26-16-24-23-15(27-16)22-14(25)11-6-2-3-7-12(11)17(19,20)21/h1-8H,9H2,(H,22,23,25).
What are the key properties of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 413.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 18561259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).