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

C19H13FN4O5S2 — CID 55448123

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESO=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C19H13FN4O5S2/c20-13-4-1-11(2-5-13)17-21-16(22-29-17)10-28-18(25)12-3-6-14-15(9-12)30-19-23-31(26,27)8-7-24(14)19/h1-6,9H,7-8,10H2
InChIKeyAAVDGKZVJAMFKZ-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.84
Rot. Bonds4

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

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 55448123) has the molecular formula C19H13FN4O5S2 and a molecular weight of 460.47 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID55448123
Molecular FormulaC19H13FN4O5S2
Molecular Weight460.47 g/mol
Exact Mass460.03
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESO=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C19H13FN4O5S2/c20-13-4-1-11(2-5-13)17-21-16(22-29-17)10-28-18(25)12-3-6-14-15(9-12)30-19-23-31(26,27)8-7-24(14)19/h1-6,9H,7-8,10H2
InChIKeyAAVDGKZVJAMFKZ-UHFFFAOYSA-N
XLogP2.84
TPSA114.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-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 [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 55448123) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-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 [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is O=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is AAVDGKZVJAMFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O5S2/c20-13-4-1-11(2-5-13)17-21-16(22-29-17)10-28-18(25)12-3-6-14-15(9-12)30-19-23-31(26,27)8-7-24(14)19/h1-6,9H,7-8,10H2.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-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 460.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-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 55448123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).