CAS 3042-01-1|5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one|[1,3]Thiazolo[3,2-a]benzimidazol-3(2H)-one|5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3...

General Information

Structure

Molecular Formula

C₉H₆N₂OS

Molecular Mass

190.22174

Exact Mass

190.02008382

Charge

InChI

InChI=1S/C9H6N2OS/c12-8-5-13-9-10-6-3-1-2-4-7(6)11(8)9/h1-4H,5H2

InChIKey

CFXICROPFOOZFI-UHFFFAOYSA-N

Canonic Smiles

O=C1CSc2n1c1ccccc1n2

Isomeric Smiles

c12n(c3c(n1)cccc3)C(=O)CS2

Calculated Properties

JChem

Acid pKa

10.43993

H Acceptors

H Donor

LogD (pH = 5.5)

1.2817702

LogD (pH = 7.4)

1.2813799

Log P

1.2817754

Molar Refractivity

50.0595

Polarizability

20.730482

Polar Surface Area

34.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one 5-thia-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-3-one

Synonyms

[1,3]Thiazolo[3,2-a]benzimidazol-3(2H)-one噻唑并[2,3-b]苯并咪唑-3(2H)-酮苯并[4,5]咪唑并[2,1-b]噻唑-3-酮Benzo[4,5]imidazo[2,1-b]thiazol-3-oneThiazolo[2,3-b]benzimidazole-3(2H)-one

IUPAC name

5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one 5-thia-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-3-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

C9H6N2OS

97%

Physical Property

180-184 °C(lit.)

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

534242

Packaging
25 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC Traditional name

5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one 5-thia-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-3-one

Synonyms

[1,3]Thiazolo[3,2-a]benzimidazol-3(2H)-one噻唑并[2,3-b]苯并咪唑-3(2H)-酮苯并[4,5]咪唑并[2,1-b]噻唑-3-酮Benzo[4,5]imidazo[2,1-b]thiazol-3-oneThiazolo[2,3-b]benzimidazole-3(2H)-one

IUPAC name

5-thia-2,7-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-3-one 5-thia-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-3-one

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Molecule Details