4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol

C27H24N6O2S — CID 171347750

About 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol

4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 171347750) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol
• PubChem CID: 171347750
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol
• SMILES: Cc1c(/N=C/c2ccccc2)/c(=N\Nc2nc(-c3ccc(O)cc3O)cs2)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H24N6O2S/c1-18-25(28-16-19-9-5-3-6-10-19)26(33(32(18)2)20-11-7-4-8-12-20)30-31-27-29-23(17-36-27)22-14-13-21(34)15-24(22)35/h3-17,34-35H,1-2H3,(H,29,31)/b28-16+,30-26+
• InChIKey: IPRZBMRYNRYAON-VBEWJGEESA-N
• XLogP: 5.34
• TPSA: 99.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol?

The IUPAC name of 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol (CID 171347750) is 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol.

What is the SMILES notation for 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol?

The canonical SMILES for 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol is Cc1c(/N=C/c2ccccc2)/c(=N\Nc2nc(-c3ccc(O)cc3O)cs2)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol?

The InChIKey is IPRZBMRYNRYAON-VBEWJGEESA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-18-25(28-16-19-9-5-3-6-10-19)26(33(32(18)2)20-11-7-4-8-12-20)30-31-27-29-23(17-36-27)22-14-13-21(34)15-24(22)35/h3-17,34-35H,1-2H3,(H,29,31)/b28-16+,30-26+.

What are the key properties of 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol?

4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol has a molecular weight of 496.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2E)-2-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]hydrazinyl]-1,3-thiazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 171347750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).