CAS 79890-07-6|3-{7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-4-yl}aniline|3-Imidazo[2,1-b][1,3]benzothiazol-2-ylaniline|3-{7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(1...

General Information

Structure

Molecular Formula

C₁₅H₁₁N₃S

Molecular Mass

265.33294

Exact Mass

265.06736837

Charge

InChI

InChI=1S/C15H11N3S/c16-11-5-3-4-10(8-11)12-9-18-13-6-1-2-7-14(13)19-15(18)17-12/h1-9H,16H2

InChIKey

TXJSVMSRHVFBIG-UHFFFAOYSA-N

Canonic Smiles

Nc1cccc(c1)c1nc2n(c1)c1c(s2)cccc1

Isomeric Smiles

c12n(cc(n1)c1cc(N)ccc1)c1c(s2)cccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.3031247

LogD (pH = 7.4)

3.313072

Log P

3.3132

Molar Refractivity

89.0888

Polarizability

31.648943

Polar Surface Area

43.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

3-Imidazo[2,1-b][1,3]benzothiazol-2-ylaniline

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Registration numbers

Properties