CAS 81022-12-0|ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate|ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(1...

General Information

Structure

Molecular Formula

C₁₃H₁₂N₂O₄S₂

Molecular Mass

324.37538

Exact Mass

324.02384887

Charge

InChI

InChI=1S/C13H12N2O4S2/c1-3-19-12(16)9-7-15-10-5-4-8(21(2,17)18)6-11(10)20-13(15)14-9/h4-7H,3H2,1-2H3

InChIKey

SIEABYGJLHFJAR-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1cn2c(n1)sc1c2ccc(c1)S(=O)(=O)C

Isomeric Smiles

c12n(cc(n1)C(=O)OCC)c1c(s2)cc(S(=O)(=O)C)cc1

Calculated Properties

JChem

Acid pKa

19.68271

H Acceptors

H Donor

LogD (pH = 5.5)

1.073892

LogD (pH = 7.4)

1.0738999

Log P

1.0739

Molar Refractivity

90.0297

Polarizability

31.80725

Polar Surface Area

77.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate ethyl 10-methanesulfonyl-7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate

IUPAC name

Synonyms

Ethyl 7-(methylsulfonyl)imidazo-[2,1-b][1,3]benzothiazole-2-carboxylateEthyl 7-(methylsulphonyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxylateethyl 7-(methylsulfonyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers