1-(1,3-diphenylallylidene)-(4-phenylthiazol-2-yl)hydrazone

ID: ALA2296990

PubChem CID: 76327638

Max Phase: Preclinical

Molecular Formula: C24H19N3S

Molecular Weight: 381.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C(=C/c1ccccc1)\C(=N/Nc1nc(-c2ccccc2)cs1)c1ccccc1

Standard InChI:  InChI=1S/C24H19N3S/c1-4-10-19(11-5-1)16-17-22(20-12-6-2-7-13-20)26-27-24-25-23(18-28-24)21-14-8-3-9-15-21/h1-18H,(H,25,27)/b17-16+,26-22+

Standard InChI Key:  ULABSVFYLBLJPX-WNNLDBTCSA-N

Molfile:  

     RDKit          2D

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   28.5775   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0252   -5.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7319   -2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4279   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2296990

   N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-4-phenyl-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: 381.50

Molecular Weight (Monoisotopic): 381.1300

AlogP: 6.34

#Rotatable Bonds: 6

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: 11.74

CX Basic pKa: 5.76

CX LogP: 7.38

CX LogD: 7.31

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: -1.08

References

1. Rudrapal M, Satyanandam RS, Swaroopini TS, Lakshmi TN, Jaha SK, Zaheera S.  (2013)  Synthesis and antibacterial activity of some new hydrazones,  22  (6): [10.1007/s00044-012-0278-5]

Source

Source(1):

• Scientific Literature