2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C20H16N2O6S2 — CID 5159797

IUPAC2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)OCCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C20H16N2O6S2/c23-17(11-21-13-5-1-3-7-15(13)29-19(21)25)27-9-10-28-18(24)12-22-14-6-2-4-8-16(14)30-20(22)26/h1-8H,9-12H2
InChIKeyZVVVFROGVBFEEE-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 5159797) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID5159797
Molecular FormulaC20H16N2O6S2
Molecular Weight444.49 g/mol
Exact Mass444.04
IUPAC Name2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)OCCOC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C20H16N2O6S2/c23-17(11-21-13-5-1-3-7-15(13)29-19(21)25)27-9-10-28-18(24)12-22-14-6-2-4-8-16(14)30-20(22)26/h1-8H,9-12H2
InChIKeyZVVVFROGVBFEEE-UHFFFAOYSA-N
XLogP2.23
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4294591
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 3371314
2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
CID 20545506
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
CID 51056964
2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate
CID 4215535
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
S-(2-aminophenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethioate
CID 12800048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 5159797) is 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is O=C(Cn1c(=O)sc2ccccc21)OCCOC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is ZVVVFROGVBFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c23-17(11-21-13-5-1-3-7-15(13)29-19(21)25)27-9-10-28-18(24)12-22-14-6-2-4-8-16(14)30-20(22)26/h1-8H,9-12H2.
What are the key properties of 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 444.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 5159797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).