[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C20H15FN4O5S2 — CID 55512381

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)n2)cc1F
InChIInChI=1S/C20H15FN4O5S2/c1-11-2-3-12(8-14(11)21)18-22-17(30-23-18)10-29-19(26)13-4-5-15-16(9-13)31-20-24-32(27,28)7-6-25(15)20/h2-5,8-9H,6-7,10H2,1H3
InChIKeyWBDZOJSMFYAQBA-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.15
Rot. Bonds4

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 55512381) has the molecular formula C20H15FN4O5S2 and a molecular weight of 474.50 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID55512381
Molecular FormulaC20H15FN4O5S2
Molecular Weight474.50 g/mol
Exact Mass474.05
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)n2)cc1F
InChIInChI=1S/C20H15FN4O5S2/c1-11-2-3-12(8-14(11)21)18-22-17(30-23-18)10-29-19(26)13-4-5-15-16(9-13)31-20-24-32(27,28)7-6-25(15)20/h2-5,8-9H,6-7,10H2,1H3
InChIKeyWBDZOJSMFYAQBA-UHFFFAOYSA-N
XLogP3.15
TPSA114.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 55512381) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is Cc1ccc(-c2noc(COC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is WBDZOJSMFYAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O5S2/c1-11-2-3-12(8-14(11)21)18-22-17(30-23-18)10-29-19(26)13-4-5-15-16(9-13)31-20-24-32(27,28)7-6-25(15)20/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 474.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 55512381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).