(5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one

C25H19N3O2S — CID 42604626

About (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one

(5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (PubChem CID 42604626) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
• PubChem CID: 42604626
• Molecular Formula: C25H19N3O2S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.12
• IUPAC Name: (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one
• SMILES: O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)/C(=C/c2ccccc2)S1
• InChI: InChI=1S/C25H19N3O2S/c29-22-14-8-7-13-19(22)21-16-20(18-11-5-2-6-12-18)27-28(21)24-23(31-25(30)26-24)15-17-9-3-1-4-10-17/h1-15,21,29H,16H2/b23-15-
• InChIKey: WYZMKHQPXLQFLD-HAHDFKILSA-N
• XLogP: 5.85
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The IUPAC name of (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one (CID 42604626) is (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one.

What is the SMILES notation for (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The canonical SMILES for (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)/C(=C/c2ccccc2)S1.

What is the InChIKey of (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

The InChIKey is WYZMKHQPXLQFLD-HAHDFKILSA-N. The full InChI is InChI=1S/C25H19N3O2S/c29-22-14-8-7-13-19(22)21-16-20(18-11-5-2-6-12-18)27-28(21)24-23(31-25(30)26-24)15-17-9-3-1-4-10-17/h1-15,21,29H,16H2/b23-15-.

What are the key properties of (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one?

(5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one has a molecular weight of 425.51 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-benzylidene-4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-2-one is sourced from PubChem (CID 42604626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).