(E)-4-(4-iodophenyl)-2-(2-(pyridin-3-ylmethylene)hydrazinyl)thiazole

ID: ALA2036900

Chembl Id: CHEMBL2036900

PubChem CID: 70683903

Max Phase: Preclinical

Molecular Formula: C15H11IN4S

Molecular Weight: 406.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Ic1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1

Standard InChI:  InChI=1S/C15H11IN4S/c16-13-5-3-12(4-6-13)14-10-21-15(19-14)20-18-9-11-2-1-7-17-8-11/h1-10H,(H,19,20)/b18-9+

Standard InChI Key:  QHTDVUVTKXHJTK-GIJQJNRQSA-N

Alternative Forms

1. Parent:

   

   ALA2036900

   4-(4-iodophenyl)-N-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.25

Molecular Weight (Monoisotopic): 405.9749

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 50.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.29

CX Basic pKa: 4.38

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: -2.48

References

1. Secci D, Bizzarri B, Bolasco A, Carradori S, D'Ascenzio M, Rivanera D, Mari E, Polletta L, Zicari A..  (2012)  Synthesis, anti-Candida activity, and cytotoxicity of new (4-(4-iodophenyl)thiazol-2-yl)hydrazine derivatives.,  53  [PMID:22560629] [10.1016/j.ejmech.2012.04.006]

Source

Source(1):

• Scientific Literature