(E)-1-(4-(4-Iodophenyl)thiazol-2-yl)-2-(1-(thiophen-2-yl)ethylidene)hydrazine

ID: ALA2036898

Chembl Id: CHEMBL2036898

PubChem CID: 70681788

Max Phase: Preclinical

Molecular Formula: C15H12IN3S2

Molecular Weight: 425.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1cccs1

Standard InChI:  InChI=1S/C15H12IN3S2/c1-10(14-3-2-8-20-14)18-19-15-17-13(9-21-15)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,17,19)/b18-10+

Standard InChI Key:  IIXGYBDBARTZOC-VCHYOVAHSA-N

Alternative Forms

1. Parent:

   

   ALA2036898

   4-(4-iodophenyl)-N-[(E)-1-thiophen-2-ylethylideneamino]-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: 425.32

Molecular Weight (Monoisotopic): 424.9517

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.03

CX Basic pKa: 3.62

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.35

Np Likeness Score: -2.52

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