methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate

C13H8FN3O3S — CID 6426252

IUPACmethyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2nc(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C13H8FN3O3S/c1-20-12(19)9-6-10(18)17-13(21-9)15-11(16-17)7-2-4-8(14)5-3-7/h2-6H,1H3
InChIKeyWCVFSTIUDODHHK-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.74
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate

methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate (PubChem CID 6426252) has the molecular formula C13H8FN3O3S and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate
PubChem CID6426252
Molecular FormulaC13H8FN3O3S
Molecular Weight305.29 g/mol
Exact Mass305.03
IUPAC Namemethyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate
SMILESCOC(=O)c1cc(=O)n2nc(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C13H8FN3O3S/c1-20-12(19)9-6-10(18)17-13(21-9)15-11(16-17)7-2-4-8(14)5-3-7/h2-6H,1H3
InChIKeyWCVFSTIUDODHHK-UHFFFAOYSA-N
XLogP1.74
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 82567352
methyl (Z)-2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-3-methoxyprop-2-enoate
CID 70344387
methyl 5-(3-bromophenyl)-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82565525
methyl 2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
CID 82567225
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377
[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
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3743345
(5Z)-2-(4-fluorophenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 933230
3-fluoro-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]benzamide
CID 7287078
2-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]acetamide
CID 7287107
(5Z)-2-(4-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 938463

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate (CID 6426252) is methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate is COC(=O)c1cc(=O)n2nc(-c3ccc(F)cc3)nc2s1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate?
The InChIKey is WCVFSTIUDODHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3S/c1-20-12(19)9-6-10(18)17-13(21-9)15-11(16-17)7-2-4-8(14)5-3-7/h2-6H,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate?
methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-7-oxo-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate is sourced from PubChem (CID 6426252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).