(E)-1-(4-(4-Iodophenyl)thiazol-2-yl)-2-(2-methylcyclohexylidene)hydrazine

ID: ALA2036891

Chembl Id: CHEMBL2036891

PubChem CID: 60165693

Max Phase: Preclinical

Molecular Formula: C16H18IN3S

Molecular Weight: 411.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCC/C1=N\Nc1nc(-c2ccc(I)cc2)cs1

Standard InChI:  InChI=1S/C16H18IN3S/c1-11-4-2-3-5-14(11)19-20-16-18-15(10-21-16)12-6-8-13(17)9-7-12/h6-11H,2-5H2,1H3,(H,18,20)/b19-14+

Standard InChI Key:  GIQFDQQIYAZZCW-XMHGGMMESA-N

Alternative Forms

1. Parent:

   

   ALA2036891

   4-(4-iodophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-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: 411.31

Molecular Weight (Monoisotopic): 411.0266

AlogP: 5.39

#Rotatable Bonds: 3

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.22

CX Basic pKa: 4.79

CX LogP: 6.45

CX LogD: 6.44

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.63

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