1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone

C10H8FN3OS — CID 2753571

IUPAC1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone
SMILES[H]/N=c1\sc(C(C)=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C10H8FN3OS/c1-6(15)9-13-14(10(12)16-9)8-4-2-7(11)3-5-8/h2-5,12H,1H3/b12-10-
InChIKeyPELZJKWTMBOUOP-BENRWUELSA-N
MW237.26 g/mol
LogP1.75
Rot. Bonds2

About 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone

1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 2753571) has the molecular formula C10H8FN3OS and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID2753571
Molecular FormulaC10H8FN3OS
Molecular Weight237.26 g/mol
Exact Mass237.04
IUPAC Name1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone
SMILES[H]/N=c1\sc(C(C)=O)nn1-c1ccc(F)cc1
InChIInChI=1S/C10H8FN3OS/c1-6(15)9-13-14(10(12)16-9)8-4-2-7(11)3-5-8/h2-5,12H,1H3/b12-10-
InChIKeyPELZJKWTMBOUOP-BENRWUELSA-N
XLogP1.75
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone (CID 2753571) is 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone is [H]/N=c1\sc(C(C)=O)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is PELZJKWTMBOUOP-BENRWUELSA-N. The full InChI is InChI=1S/C10H8FN3OS/c1-6(15)9-13-14(10(12)16-9)8-4-2-7(11)3-5-8/h2-5,12H,1H3/b12-10-.
What are the key properties of 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone?
1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 237.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 2753571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).