[(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

C23H25N3O5S2 — CID 25354781

IUPAC[(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
SMILESCC[C@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1
InChIInChI=1S/C23H25N3O5S2/c1-4-14(2)16-5-8-18(9-6-16)24-21(27)15(3)31-22(28)17-7-10-19-20(13-17)32-23-25-33(29,30)12-11-26(19)23/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyGFFFLXMOAMWNSS-GJZGRUSLSA-N
MW487.60 g/mol
LogP4.00
Rot. Bonds6

About [(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

[(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 (PubChem CID 25354781) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25354781
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name[(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
SMILESCC[C@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1
InChIInChI=1S/C23H25N3O5S2/c1-4-14(2)16-5-8-18(9-6-16)24-21(27)15(3)31-22(28)17-7-10-19-20(13-17)32-23-25-33(29,30)12-11-26(19)23/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27)/t14-,15-/m0/s1
InChIKeyGFFFLXMOAMWNSS-GJZGRUSLSA-N
XLogP4.00
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[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-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
[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
[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
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55523777
(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
[(2S)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 98683882
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 55523685
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1.
What is the InChIKey of [(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?
The InChIKey is GFFFLXMOAMWNSS-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-4-14(2)16-5-8-18(9-6-16)24-21(27)15(3)31-22(28)17-7-10-19-20(13-17)32-23-25-33(29,30)12-11-26(19)23/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27)/t14-,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 487.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25354781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).