[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate

C19H13FN4O3S — CID 108728259

IUPAC[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C19H13FN4O3S/c1-11(25)27-15-8-4-13(5-9-15)17(26)21-18-22-19-24(23-18)16(10-28-19)12-2-6-14(20)7-3-12/h2-10H,1H3,(H,21,23,26)
InChIKeyWRLAUGFNCMEYKY-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.77
Rot. Bonds4

About [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate

[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 108728259) has the molecular formula C19H13FN4O3S and a molecular weight of 396.40 g/mol. Its IUPAC name is [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID108728259
Molecular FormulaC19H13FN4O3S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Name[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc1
InChIInChI=1S/C19H13FN4O3S/c1-11(25)27-15-8-4-13(5-9-15)17(26)21-18-22-19-24(23-18)16(10-28-19)12-2-6-14(20)7-3-12/h2-10H,1H3,(H,21,23,26)
InChIKeyWRLAUGFNCMEYKY-UHFFFAOYSA-N
XLogP3.77
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-N-{2-[2-(4-methoxyphenyl)-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-YL]ethyl}acetamide
CID 7243428
2-(4-ethoxyphenyl)-N-(2-(2-(2-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)acetamide
CID 16028733
4-Butoxy-N-{2-[2-(4-methoxyphenyl)-6-methyl-[1,2,4]triazolo[3,2-B][1,3]thiazol-5-YL]ethyl}benzamide
CID 16032755
4-butoxy-N-(2-(2-(2-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)benzamide
CID 16028739
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 1013759
4-fluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4548297
N-{2-[2-(2-Fluorophenyl)-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-YL]ethyl}-2-(4-methoxyphenyl)acetamide
CID 7530978
N-(1-(4-(4-ethoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 25282046
N-(1-(4-(4-ethoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)-3,4-difluorobenzamide
CID 25282050
N-(1-(4-(4-ethoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)-2-(4-fluorophenyl)acetamide
CID 25282071
Ethyl 4-[2-(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]benzoate
CID 44583568
1-(4-Phenoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)ethanone
CID 1284758

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate (CID 108728259) is [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2nc3scc(-c4ccc(F)cc4)n3n2)cc1.
What is the InChIKey of [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is WRLAUGFNCMEYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c1-11(25)27-15-8-4-13(5-9-15)17(26)21-18-22-19-24(23-18)16(10-28-19)12-2-6-14(20)7-3-12/h2-10H,1H3,(H,21,23,26).
What are the key properties of [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate?
[4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 396.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108728259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).