[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C16H19N3O5S2 — CID 7603670

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C16H19N3O5S2/c1-10(2)8-17-14(20)9-24-15(21)11-3-4-12-13(7-11)25-16-18-26(22,23)6-5-19(12)16/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,20)
InChIKeyQBVFHUZCPNZFBW-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.23
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 7603670) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
PubChem CID7603670
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIInChI=1S/C16H19N3O5S2/c1-10(2)8-17-14(20)9-24-15(21)11-3-4-12-13(7-11)25-16-18-26(22,23)6-5-19(12)16/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,20)
InChIKeyQBVFHUZCPNZFBW-UHFFFAOYSA-N
XLogP1.23
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 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

[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
(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
(4-methylphenyl)methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603654
N-(3-methylbutan-2-yl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 17408899
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55309667
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55659009
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55948039
3-phenylpropyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55342380
[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
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55400359
(2,6-dimethylphenyl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 8765617

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The IUPAC name of [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) is [2-(2-methylpropylamino)-2-oxoethyl] 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-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is CC(C)CNC(=O)COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
The InChIKey is QBVFHUZCPNZFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-10(2)8-17-14(20)9-24-15(21)11-3-4-12-13(7-11)25-16-18-26(22,23)6-5-19(12)16/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,20).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 7603670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).