4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol

C28H21N5O2S — CID 135789763

About 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135789763) has the molecular formula C28H21N5O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol
• PubChem CID: 135789763
• Molecular Formula: C28H21N5O2S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.14
• IUPAC Name: 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol
• SMILES: Oc1ccc(/C=N/N=C2/SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)c(O)c1
• InChI: InChI=1S/C28H21N5O2S/c34-24-17-16-20(25(35)18-24)19-29-32-28-33(23-14-8-3-9-15-23)26(30-21-10-4-1-5-11-21)27(36-28)31-22-12-6-2-7-13-22/h1-19,34-35H/b29-19+,30-26+,31-27-,32-28+
• InChIKey: AUAAPPAJFQUMBN-JEOZODGNSA-N
• XLogP: 6.50
• TPSA: 93.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol?

The IUPAC name of 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol (CID 135789763) is 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol.

What is the SMILES notation for 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol?

The canonical SMILES for 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N/N=C2/SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)c(O)c1.

What is the InChIKey of 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol?

The InChIKey is AUAAPPAJFQUMBN-JEOZODGNSA-N. The full InChI is InChI=1S/C28H21N5O2S/c34-24-17-16-20(25(35)18-24)19-29-32-28-33(23-14-8-3-9-15-23)26(30-21-10-4-1-5-11-21)27(36-28)31-22-12-6-2-7-13-22/h1-19,34-35H/b29-19+,30-26+,31-27-,32-28+.

What are the key properties of 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol?

4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 491.58 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135789763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).