(E)-1-(Benzo[d][1,3]dioxol-5-ylmethylene)-2-(4-(4-iodophenyl)thiazol-2-yl)hydrazine

ID: ALA2036905

Chembl Id: CHEMBL2036905

PubChem CID: 70681789

Max Phase: Preclinical

Molecular Formula: C17H12IN3O2S

Molecular Weight: 449.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Ic1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1

Standard InChI:  InChI=1S/C17H12IN3O2S/c18-13-4-2-12(3-5-13)14-9-24-17(20-14)21-19-8-11-1-6-15-16(7-11)23-10-22-15/h1-9H,10H2,(H,20,21)/b19-8+

Standard InChI Key:  YXAGKLCZTDEDDY-UFWORHAWSA-N

Alternative Forms

1. Parent:

   

   ALA2036905

   N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-iodophenyl)-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: 449.27

Molecular Weight (Monoisotopic): 448.9695

AlogP: 4.59

#Rotatable Bonds: 4

Polar Surface Area: 55.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.77

CX Basic pKa: 4.71

CX LogP: 5.73

CX LogD: 5.72

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.36

Np Likeness Score: -1.83

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