4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

C17H13FN4OS2 — CID 42976270

IUPAC4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(Nc3ccccc3F)s2)cc1
InChIInChI=1S/C17H13FN4OS2/c18-14-3-1-2-4-15(14)20-16-21-22-17(25-16)24-10-9-23-13-7-5-12(11-19)6-8-13/h1-8H,9-10H2,(H,20,21)
InChIKeyPAXDSNWBCRMMLR-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.46
Rot. Bonds7

About 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile

4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 42976270) has the molecular formula C17H13FN4OS2 and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID42976270
Molecular FormulaC17H13FN4OS2
Molecular Weight372.45 g/mol
Exact Mass372.05
IUPAC Name4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(Nc3ccccc3F)s2)cc1
InChIInChI=1S/C17H13FN4OS2/c18-14-3-1-2-4-15(14)20-16-21-22-17(25-16)24-10-9-23-13-7-5-12(11-19)6-8-13/h1-8H,9-10H2,(H,20,21)
InChIKeyPAXDSNWBCRMMLR-UHFFFAOYSA-N
XLogP4.46
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
N-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 41449664
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 5174769
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 47288425
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7753952

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile (CID 42976270) is 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is N#Cc1ccc(OCCSc2nnc(Nc3ccccc3F)s2)cc1.
What is the InChIKey of 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is PAXDSNWBCRMMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS2/c18-14-3-1-2-4-15(14)20-16-21-22-17(25-16)24-10-9-23-13-7-5-12(11-19)6-8-13/h1-8H,9-10H2,(H,20,21).
What are the key properties of 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile?
4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 372.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 42976270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).