Eai-045

C₁₉H₁₄FN₃O₃SCAS 1942114-09-1383.40 g/mol

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Amide Aryl halide Lactam Phenol

Properties

Molecular formula: C₁₉H₁₄FN₃O₃S
Molar mass: 383.40 g/mol
Exact mass: 383.0740 Da
logP: 3.32Crippen estimate
Polar surface area: 82.5 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4

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

1942114-09-1

SMILES

C1C2=CC=CC=C2C(=O)N1C(C3=C(C=CC(=C3)F)O)C(=O)NC4=NC=CS4

InChIKey

YTUFHOKUFOQRDF-UHFFFAOYSA-N

InChI

InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.97 (dd, J = 7.7, 1.6 Hz, 1H), 7.91 (d, J = 3.2 Hz, 1H), 7.53 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7, 1.6 Hz, 1H), 7.40 (br s, 1H), 7.34 (d, J = 3.2 Hz, 1H), 6.98 (m, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.98 (m, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.80 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 5.80 (s, 1H), 5.30 (br s, 1H), 4.80 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.1, 169.5, 163.1, 156.1 (d, J(C,F) = 245.0 Hz), 149.4 (d, J(C,F) = 3.2 Hz), 143.9, 142.0, 132.0, 131.8, 131.3 (d, J(C,F) = 8.0 Hz), 127.2, 127.1, 126.7, 119.9, 116.5 (d, J(C,F) = 8.0 Hz), 114.1 (d, J(C,F) = 21.0 Hz), 113.7 (d, J(C,F) = 21.0 Hz), 72.9, 56.4.

[M + H]+

[M + H]+ Calcd for C19H15FN3O3S 384.0813

[M + Na]+

[M + Na]+ Calcd for C19H14FN3NaO3S 406.0632

[M − H]−

[M − H]− Calcd for C19H13FN3O3S 382.0667

Elemental analysis

Anal. Calcd for C19H14FN3O3S: C, 59.52; H, 3.68; N, 10.96; S, 8.36.