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

C21H17FN4O5S2 — CID 55529933

IUPAC1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCc1ccc(-c2noc(C(C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)n2)cc1F
InChIInChI=1S/C21H17FN4O5S2/c1-11-3-4-13(9-15(11)22)18-23-19(31-24-18)12(2)30-20(27)14-5-6-16-17(10-14)32-21-25-33(28,29)8-7-26(16)21/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyGAIGUGRNZFNCDS-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.71
Rot. Bonds4

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

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 55529933) has the molecular formula C21H17FN4O5S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID55529933
Molecular FormulaC21H17FN4O5S2
Molecular Weight488.52 g/mol
Exact Mass488.06
IUPAC Name1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCc1ccc(-c2noc(C(C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)n2)cc1F
InChIInChI=1S/C21H17FN4O5S2/c1-11-3-4-13(9-15(11)22)18-23-19(31-24-18)12(2)30-20(27)14-5-6-16-17(10-14)32-21-25-33(28,29)8-7-26(16)21/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyGAIGUGRNZFNCDS-UHFFFAOYSA-N
XLogP3.71
TPSA114.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 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 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 55529933) is 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is Cc1ccc(-c2noc(C(C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)n2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is GAIGUGRNZFNCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O5S2/c1-11-3-4-13(9-15(11)22)18-23-19(31-24-18)12(2)30-20(27)14-5-6-16-17(10-14)32-21-25-33(28,29)8-7-26(16)21/h3-6,9-10,12H,7-8H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 55529933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).