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

C26H20ClN3O3S — CID 50740955

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

(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 50740955) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• PubChem CID: 50740955
• Molecular Formula: C26H20ClN3O3S
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.09
• IUPAC Name: (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C/c3cc(Cl)ccc3O)S2)cc1
• InChI: InChI=1S/C26H20ClN3O3S/c1-33-20-10-7-17(8-11-20)22-15-21(16-5-3-2-4-6-16)29-30(22)26-28-25(32)24(34-26)14-18-13-19(27)9-12-23(18)31/h2-14,22,31H,15H2,1H3/b24-14-
• InChIKey: ZUKFVEQJZAJUJG-OYKKKHCWSA-N
• XLogP: 5.88
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 50740955) is (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is COc1ccc(C2CC(c3ccccc3)=NN2C2=NC(=O)/C(=C/c3cc(Cl)ccc3O)S2)cc1.

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

The InChIKey is ZUKFVEQJZAJUJG-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-33-20-10-7-17(8-11-20)22-15-21(16-5-3-2-4-6-16)29-30(22)26-28-25(32)24(34-26)14-18-13-19(27)9-12-23(18)31/h2-14,22,31H,15H2,1H3/b24-14-.

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

(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 489.98 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 50740955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).