3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one

C13H11FN2OS — CID 79706893

IUPAC3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one
SMILESNCC#Cc1cc(F)cc(Cn2ccsc2=O)c1
InChIInChI=1S/C13H11FN2OS/c14-12-7-10(2-1-3-15)6-11(8-12)9-16-4-5-18-13(16)17/h4-8H,3,9,15H2
InChIKeyLRNVWAVFPNOWEE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.41
Rot. Bonds2

About 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one

3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one (PubChem CID 79706893) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one
PubChem CID79706893
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one
SMILESNCC#Cc1cc(F)cc(Cn2ccsc2=O)c1
InChIInChI=1S/C13H11FN2OS/c14-12-7-10(2-1-3-15)6-11(8-12)9-16-4-5-18-13(16)17/h4-8H,3,9,15H2
InChIKeyLRNVWAVFPNOWEE-UHFFFAOYSA-N
XLogP1.41
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 79709807
3-[(3-fluorophenyl)methyl]-1,3-thiazol-2-one
CID 115646822
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
CID 79706351
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706050
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione
CID 79697633
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512503
3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one
CID 115647616
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 63312367
3-[3-[(3,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706712
3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964533
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706160
3-[3-[(3-ethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706970

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one (CID 79706893) is 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one is NCC#Cc1cc(F)cc(Cn2ccsc2=O)c1.
What is the InChIKey of 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one?
The InChIKey is LRNVWAVFPNOWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c14-12-7-10(2-1-3-15)6-11(8-12)9-16-4-5-18-13(16)17/h4-8H,3,9,15H2.
What are the key properties of 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one?
3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 79706893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).