[4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate

C21H16FN3O3S — CID 3335454

IUPAC[4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1C
InChIInChI=1S/C21H16FN3O3S/c1-11-8-14(9-12(2)18(11)28-13(3)26)10-17-20(27)25-21(29-17)23-19(24-25)15-4-6-16(22)7-5-15/h4-10H,1-3H3
InChIKeyDODJGOAVYAUYEY-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.05
Rot. Bonds3

About [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate

[4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate (PubChem CID 3335454) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate
PubChem CID3335454
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name[4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1C
InChIInChI=1S/C21H16FN3O3S/c1-11-8-14(9-12(2)18(11)28-13(3)26)10-17-20(27)25-21(29-17)23-19(24-25)15-4-6-16(22)7-5-15/h4-10H,1-3H3
InChIKeyDODJGOAVYAUYEY-UHFFFAOYSA-N
XLogP3.05
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377
(5Z)-2-(4-fluorophenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 933230
[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 6125296
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139203
2-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3140321
[4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6513739
[3-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 6517619
5-[(2,6-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3726780
2-(4-fluorophenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3538407
[3-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 6527502
[3-[(E)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 2139152
[2-bromo-4-[[2-(3-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-6-methoxyphenyl] acetate
CID 3692887

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate (CID 3335454) is [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1C.
What is the InChIKey of [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate?
The InChIKey is DODJGOAVYAUYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-11-8-14(9-12(2)18(11)28-13(3)26)10-17-20(27)25-21(29-17)23-19(24-25)15-4-6-16(22)7-5-15/h4-10H,1-3H3.
What are the key properties of [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate?
[4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 409.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-fluorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 3335454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).