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Chemistry

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Also known as: Spg302, Spg-302, Unii-cmj4gt6mrd, 2-(2-(2-(2-(4-benzothiazol-2-y1-phenoxy)-ethoxy)-ethoxy)-ethoxy)-ethanol, Ethanol, 2-(2-(2-(2-(4-(2-benzothiazolyl)phenoxy)ethoxy)ethoxy)ethoxy)-, 2274723-90-7

Molecular Formula

C₂₁H₂₅NO₅S

Molecular Weight

403.5 g/mol

InChI Key

XSAIPEACQNRHOL-UHFFFAOYSA-N

FDA UNII

CMJ4GT6MRD

1 2D Structure

SPG302

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol

2.1.2 InChI

InChI=1S/C21H25NO5S/c23-9-10-24-11-12-25-13-14-26-15-16-27-18-7-5-17(6-8-18)21-22-19-3-1-2-4-20(19)28-21/h1-8,23H,9-16H2

2.1.3 InChI Key

XSAIPEACQNRHOL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCOCCOCCOCCO

2.2 Other Identifiers

2.2.1 UNII

CMJ4GT6MRD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Spg302

2. Spg-302

3. Unii-cmj4gt6mrd

4. 2-(2-(2-(2-(4-benzothiazol-2-y1-phenoxy)-ethoxy)-ethoxy)-ethoxy)-ethanol

5. Ethanol, 2-(2-(2-(2-(4-(2-benzothiazolyl)phenoxy)ethoxy)ethoxy)ethoxy)-

6. 2274723-90-7

7. Schembl20704851

8. 2-(2-(2-(2-(4-(benzo[d]thiazol-2-yl)phenoxy)ethoxy)ethoxy)ethoxy)ethan-1-ol

2.4 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅NO₅S
Molecular Weight	403.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	98.3
Heavy Atom Count	28
Formal Charge	0
Complexity	408
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1