Tideglusib

C₁₉H₁₄N₂O₂SCAS 865854-05-3334.39 g/mol

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Properties

Molecular formula: C₁₉H₁₄N₂O₂S
Molar mass: 334.39 g/mol
Exact mass: 334.0776 Da
logP: 3.26Crippen estimate
Polar surface area: 44.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

865854-05-3

SMILES

O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1

InChIKey

PMJIHLSCWIDGMD-UHFFFAOYSA-N

InChI

InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.59 (dd, J = 6.8, 1.3 Hz, 1H), 7.56 (dd, J = 8.3, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.40 (dd, J = 8.3, 6.8 Hz, 1H), 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.36 (m, J = 7.7 Hz, 2H), 7.36 (m, J = 7.7, 1.6 Hz, 1H), 4.37 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.6, 156.3, 143.2, 137.7, 133.8, 128.4, 128.0, 128.0, 127.0, 126.6, 126.1, 125.9, 125.9, 125.5, 123.6, 117.8, 44.8.

[M + H]+

[M + H]+ Calcd for C19H15N2O2S 335.0849

[M + Na]+

[M + Na]+ Calcd for C19H14N2NaO2S 357.0668

[M − H]−

[M − H]− Calcd for C19H13N2O2S 333.0703

Elemental analysis

Anal. Calcd for C19H14N2O2S: C, 68.25; H, 4.22; N, 8.38; S, 9.59.