(1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C20H19N3O5S2 — CID 42925548

IUPAC(1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCCC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O5S2/c1-2-16(18(24)21-14-6-4-3-5-7-14)28-19(25)13-8-9-15-17(12-13)29-20-22-30(26,27)11-10-23(15)20/h3-9,12,16H,2,10-11H2,1H3,(H,21,24)
InChIKeyLWJFPYFQENRSAP-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.87
Rot. Bonds5

About (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

(1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 42925548) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name(1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID42925548
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name(1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCCC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O5S2/c1-2-16(18(24)21-14-6-4-3-5-7-14)28-19(25)13-8-9-15-17(12-13)29-20-22-30(26,27)11-10-23(15)20/h3-9,12,16H,2,10-11H2,1H3,(H,21,24)
InChIKeyLWJFPYFQENRSAP-UHFFFAOYSA-N
XLogP2.87
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-anilino-1-oxobutan-2-yl) 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

[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 25354781
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55469237
2,2-dioxo-N-phenyl-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 8713711
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 17422309
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55309752
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55422508
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55523686
3-phenylpropyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55342380
[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
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55469320
[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
N-[(2-methoxyphenyl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 7551248

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 42925548) is (1-anilino-1-oxobutan-2-yl) 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-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is CCC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is LWJFPYFQENRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-2-16(18(24)21-14-6-4-3-5-7-14)28-19(25)13-8-9-15-17(12-13)29-20-22-30(26,27)11-10-23(15)20/h3-9,12,16H,2,10-11H2,1H3,(H,21,24).
What are the key properties of (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
(1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 42925548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).