CAS 64951-05-9|ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene-4-carboxylate|ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate|ethyl 7-thia-2,5-diazatricyclo[6.4.0.0?,?]d...

General Information

Structure

Molecular Formula

C₁₂H₁₀N₂O₂S

Molecular Mass

246.285

Exact Mass

246.04629857

Charge

InChI

InChI=1S/C12H10N2O2S/c1-2-16-11(15)8-7-14-9-5-3-4-6-10(9)17-12(14)13-8/h3-7H,2H2,1H3

InChIKey

REOXQBVMMDCPSB-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1cn2c(n1)sc1c2cccc1

Isomeric Smiles

n12c(nc(c1)C(=O)OCC)sc1c2cccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.302045

LogD (pH = 7.4)

2.3020992

Log P

2.3021

Molar Refractivity

76.0261

Polarizability

25.758251

Polar Surface Area

43.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylateEthyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate 97%

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties