[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C21H17N3O6S2 — CID 55538195

IUPAC[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)co2)cc1
InChIInChI=1S/C21H17N3O6S2/c1-28-16-5-2-13(3-6-16)19-22-15(11-29-19)12-30-20(25)14-4-7-17-18(10-14)31-21-23-32(26,27)9-8-24(17)21/h2-7,10-11H,8-9,12H2,1H3
InChIKeyYFOTYQCORCYKKV-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.32
Rot. Bonds5

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

[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 55538195) has the molecular formula C21H17N3O6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID55538195
Molecular FormulaC21H17N3O6S2
Molecular Weight471.52 g/mol
Exact Mass471.06
IUPAC Name[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)co2)cc1
InChIInChI=1S/C21H17N3O6S2/c1-28-16-5-2-13(3-6-16)19-22-15(11-29-19)12-30-20(25)14-4-7-17-18(10-14)31-21-23-32(26,27)9-8-24(17)21/h2-7,10-11H,8-9,12H2,1H3
InChIKeyYFOTYQCORCYKKV-UHFFFAOYSA-N
XLogP3.32
TPSA111.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-(4-methoxyphenyl)-1,3-oxazol-4-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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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 40795673
(4-methylphenyl)methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603654
[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
8-methoxy-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide
CID 722139
(4-propan-2-ylphenyl)methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603720
[2-(dimethylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603652
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55309630
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55404568
[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603670
(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 8765617
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3,5-dimethoxybenzoate
CID 32685436
3-phenylpropyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55342380

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 55538195) is [2-(4-methoxyphenyl)-1,3-oxazol-4-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 [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is COc1ccc(-c2nc(COC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)co2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is YFOTYQCORCYKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S2/c1-28-16-5-2-13(3-6-16)19-22-15(11-29-19)12-30-20(25)14-4-7-17-18(10-14)31-21-23-32(26,27)9-8-24(17)21/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
[2-(4-methoxyphenyl)-1,3-oxazol-4-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 471.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-oxazol-4-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 55538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).