[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

C22H18N4O5S2 — CID 55523777

IUPAC[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
SMILESCC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C22H18N4O5S2/c1-13(20(27)24-17-6-2-5-16-15(17)4-3-9-23-16)31-21(28)14-7-8-18-19(12-14)32-22-25-33(29,30)11-10-26(18)22/h2-9,12-13H,10-11H2,1H3,(H,24,27)
InChIKeyCWIRDGHRJNMVPI-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.03
Rot. Bonds4

About [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

[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 (PubChem CID 55523777) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID55523777
Molecular FormulaC22H18N4O5S2
Molecular Weight482.54 g/mol
Exact Mass482.07
IUPAC Name[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
SMILESCC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C22H18N4O5S2/c1-13(20(27)24-17-6-2-5-16-15(17)4-3-9-23-16)31-21(28)14-7-8-18-19(12-14)32-22-25-33(29,30)11-10-26(18)22/h2-9,12-13H,10-11H2,1H3,(H,24,27)
InChIKeyCWIRDGHRJNMVPI-UHFFFAOYSA-N
XLogP3.03
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-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-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
[(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-(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] 3-hydroxy-4-methylbenzoate
CID 55541783
[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
(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
[(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
methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-2-hydroxybenzoate
CID 56576421
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3,5-dimethoxybenzoate
CID 55525549

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of [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?
The InChIKey is CWIRDGHRJNMVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S2/c1-13(20(27)24-17-6-2-5-16-15(17)4-3-9-23-16)31-21(28)14-7-8-18-19(12-14)32-22-25-33(29,30)11-10-26(18)22/h2-9,12-13H,10-11H2,1H3,(H,24,27).
What are the key properties of [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?
[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 has a molecular weight of 482.54 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 55523777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).