4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one

C12H13N3O4S — CID 167714611

IUPAC4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one
SMILESNc1ccc2c(c1)C(=O)N(C1CCS(=O)(=O)NC1=O)C2
InChIInChI=1S/C12H13N3O4S/c13-8-2-1-7-6-15(12(17)9(7)5-8)10-3-4-20(18,19)14-11(10)16/h1-2,5,10H,3-4,6,13H2,(H,14,16)
InChIKeyAFFILGCHQSXVEZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.56
Rot. Bonds1

About 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one

4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one (PubChem CID 167714611) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one
PubChem CID167714611
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one
SMILESNc1ccc2c(c1)C(=O)N(C1CCS(=O)(=O)NC1=O)C2
InChIInChI=1S/C12H13N3O4S/c13-8-2-1-7-6-15(12(17)9(7)5-8)10-3-4-20(18,19)14-11(10)16/h1-2,5,10H,3-4,6,13H2,(H,14,16)
InChIKeyAFFILGCHQSXVEZ-UHFFFAOYSA-N
XLogP-0.56
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 170046281
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188
3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726610
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792
3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733572
3-[5-(3,3-diethylcyclobutyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670624
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one?
The IUPAC name of 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one (CID 167714611) is 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one?
The canonical SMILES for 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one is Nc1ccc2c(c1)C(=O)N(C1CCS(=O)(=O)NC1=O)C2.
What is the InChIKey of 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one?
The InChIKey is AFFILGCHQSXVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-8-2-1-7-6-15(12(17)9(7)5-8)10-3-4-20(18,19)14-11(10)16/h1-2,5,10H,3-4,6,13H2,(H,14,16).
What are the key properties of 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one?
4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one has a molecular weight of 295.32 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 167714611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).