(E)-2-(2-(furan-2-ylmethylene)hydrazinyl)-4-(4-iodophenyl)thiazole

ID: ALA2036895

Chembl Id: CHEMBL2036895

PubChem CID: 70681787

Max Phase: Preclinical

Molecular Formula: C14H10IN3OS

Molecular Weight: 395.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Ic1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1

Standard InChI:  InChI=1S/C14H10IN3OS/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:  JWOZRBXLQHHVBJ-LZYBPNLTSA-N

Alternative Forms

1. Parent:

   

   ALA2036895

   N-[(E)-furan-2-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: 395.23

Molecular Weight (Monoisotopic): 394.9589

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 50.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.33

CX Basic pKa: 2.77

CX LogP: 5.17

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.40

Np Likeness Score: -2.57

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