1-Cyclohexylidene-2-(4-(4-iodophenyl)thiazol-2-yl)hydrazine

ID: ALA2036890

Chembl Id: CHEMBL2036890

PubChem CID: 60165692

Max Phase: Preclinical

Molecular Formula: C15H16IN3S

Molecular Weight: 397.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Ic1ccc(-c2csc(NN=C3CCCCC3)n2)cc1

Standard InChI:  InChI=1S/C15H16IN3S/c16-12-8-6-11(7-9-12)14-10-20-15(17-14)19-18-13-4-2-1-3-5-13/h6-10H,1-5H2,(H,17,19)

Standard InChI Key:  IONJPYUMFUUCGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2036890

   N-(cyclohexylideneamino)-4-(4-iodophenyl)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: 397.29

Molecular Weight (Monoisotopic): 397.0110

AlogP: 5.15

#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: 11.33

CX Basic pKa: 4.82

CX LogP: 5.91

CX LogD: 5.89

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -2.05

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