2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one

C20H20N2O7S2 — CID 139048697

IUPAC2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCCOC[C@H](COC1=NS(=O)(=O)c2ccccc21)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H20N2O7S2/c1-2-11-28-12-14(22-20(23)16-8-4-6-10-18(16)31(22,26)27)13-29-19-15-7-3-5-9-17(15)30(24,25)21-19/h3-10,14H,2,11-13H2,1H3/t14-/m1/s1
InChIKeyGDUCUMCKTZBPMG-CQSZACIVSA-N
MW464.52 g/mol
LogP1.79
Rot. Bonds7

About 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 139048697) has the molecular formula C20H20N2O7S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID139048697
Molecular FormulaC20H20N2O7S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Name2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCCOC[C@H](COC1=NS(=O)(=O)c2ccccc21)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H20N2O7S2/c1-2-11-28-12-14(22-20(23)16-8-4-6-10-18(16)31(22,26)27)13-29-19-15-7-3-5-9-17(15)30(24,25)21-19/h3-10,14H,2,11-13H2,1H3/t14-/m1/s1
InChIKeyGDUCUMCKTZBPMG-CQSZACIVSA-N
XLogP1.79
TPSA119.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 139048697) is 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one is CCCOC[C@H](COC1=NS(=O)(=O)c2ccccc21)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is GDUCUMCKTZBPMG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O7S2/c1-2-11-28-12-14(22-20(23)16-8-4-6-10-18(16)31(22,26)27)13-29-19-15-7-3-5-9-17(15)30(24,25)21-19/h3-10,14H,2,11-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 464.52 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]-3-propoxypropan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 139048697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).