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

ID: ALA2036897

Chembl Id: CHEMBL2036897

PubChem CID: 70688160

Max Phase: Preclinical

Molecular Formula: C14H10IN3S2

Molecular Weight: 411.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Ic1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1

Standard InChI:  InChI=1S/C14H10IN3S2/c15-11-5-3-10(4-6-11)13-9-20-14(17-13)18-16-8-12-2-1-7-19-12/h1-9H,(H,17,18)/b16-8+

Standard InChI Key:  PJMCYXOFWIGNQZ-LZYBPNLTSA-N

Alternative Forms

1. Parent:

   

   ALA2036897

   4-(4-iodophenyl)-N-[(E)-thiophen-2-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: 411.29

Molecular Weight (Monoisotopic): 410.9361

AlogP: 4.92

#Rotatable Bonds: 4

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.45

CX Basic pKa: 3.85

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.38

Np Likeness Score: -2.89

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