6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C22H21F3N4O5S2 — CID 71149229

IUPAC6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(N3CCS(=O)(=O)CC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C20H20N4O3S2.C2HF3O2/c25-20-19-15(21-7-5-16(19)23-9-11-29(26,27)12-10-23)13-24(20)8-6-18-22-14-3-1-2-4-17(14)28-18;3-2(4,5)1(6)7/h1-5,7H,6,8-13H2;(H,6,7)
InChIKeyFSSNOUHPRJTDKD-UHFFFAOYSA-N
MW542.56 g/mol
LogP2.76
Rot. Bonds4

About 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 71149229) has the molecular formula C22H21F3N4O5S2 and a molecular weight of 542.56 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID71149229
Molecular FormulaC22H21F3N4O5S2
Molecular Weight542.56 g/mol
Exact Mass542.09
IUPAC Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(N3CCS(=O)(=O)CC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C20H20N4O3S2.C2HF3O2/c25-20-19-15(21-7-5-16(19)23-9-11-29(26,27)12-10-23)13-24(20)8-6-18-22-14-3-1-2-4-17(14)28-18;3-2(4,5)1(6)7/h1-5,7H,6,8-13H2;(H,6,7)
InChIKeyFSSNOUHPRJTDKD-UHFFFAOYSA-N
XLogP2.76
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149724
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 159485915
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149524
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149609
2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 86296477
4-morpholin-4-yl-6-[2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149556
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104632352
2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
CID 71149498
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 155959977
6-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149108
2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
CID 141362094

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 71149229) is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(N3CCS(=O)(=O)CC3)ccnc2CN1CCc1nc2ccccc2s1.
What is the InChIKey of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is FSSNOUHPRJTDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2.C2HF3O2/c25-20-19-15(21-7-5-16(19)23-9-11-29(26,27)12-10-23)13-24(20)8-6-18-22-14-3-1-2-4-17(14)28-18;3-2(4,5)1(6)7/h1-5,7H,6,8-13H2;(H,6,7).
What are the key properties of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 542.56 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).